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Showing Compound Sulfaquinoxaline (FDB011140)

Record Information
Version1.0
Creation date2010-04-08 22:09:29 UTC
Update date2018-05-28 23:29:37 UTC
Primary IDFDB011140
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSulfaquinoxaline
DescriptionSulfaquinoxaline belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review a significant number of articles have been published on Sulfaquinoxaline.
CAS Number59-40-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
SulphaquinoxalineGenerator
2-(P-Aminobenzene)sulfonamidoquinoxalineHMDB
2-(P-Sulfanilamido)quinoxalineHMDB
2-P-AminobenzenesulfonamidoquinoxalineHMDB
2-P-AminobenzenesulphonamidoquinoxalineHMDB
2-SulfanilamidobenzopyrazineHMDB
2-SulfanilamidoquinoxalineHMDB
4-amino-N-(2-Quinoxalinyl)benzenesulfonamideHMDB
4-amino-N-2-Quinoxalinyl-benzenesulfonamideHMDB
4-amino-N-2-Quinoxalinylbenzenesulfonamide, 9ciHMDB
Anti-KHMDB
AvicocidHMDB
AviochinaHMDB
Compound 3-120HMDB
EmbazinHMDB
ItalquinaHMDB
KokozigalHMDB
Kokozigal SHMDB
N'-(2-quinoxalyl)sulfanilamideHMDB
N'-2-quinoxalylsulfanilamideHMDB
N-(2-Quinoxalinyl)sulfanilamideHMDB
N-(2-Quinoxalinyl)sulfanilideHMDB
N1-(2-Quinoxalinyl)sulfanilamideHMDB
N1-2-Quinoxalinyl, sulfanilamideHMDB
N1-2-Quinoxalinyl-sulfanilamideHMDB
NococcinHMDB
Quinoxipra CHMDB
S. q. "40 per cent"HMDB
S. q. 40 per centHMDB
SQXHMDB
Sulfa-QHMDB
Sulfa-Q 20HMDB
SulfabenzpyrazineHMDB, MeSH
SulfachinoxalinHMDB, MeSH
SulfacoxHMDB
SulfalineHMDB
Sulfanilamide, N1-2-quinoxalinyl- (8ci)HMDB
SulfaquinoxalinHMDB
SulfaquinoxalinaHMDB
Sulfaquinoxaline, ban, innHMDB
SulfaquinoxalinumHMDB
SulquinHMDB
Sulquin 6-50 concentrate (veterinary)HMDB
UrsokoxalineHMDB
2-(p-Aminobenzene)sulfonamidoquinoxalinebiospider
2-(p-Sulfanilamido)quinoxalinebiospider
2-p-Aminobenzenesulfonamidoquinoxalinebiospider
2-p-Aminobenzenesulphonamidoquinoxalinebiospider
4-Amino-N-(2-quinoxalinyl)benzenesulfonamidebiospider
4-Amino-N-2-quinoxalinylbenzenesulfonamide, 9CIdb_source
Anti-kHMDB
Benzenesulfonamide, 4-amino-N-2-quinoxalinyl-biospider
N'-(2-Quinoxalyl)sulfanilamidebiospider
N'-2-Quinoxalylsulfanilamidebiospider
Sulfa-q 20HMDB
Sulfanilamide, N(sup 1)-2-quinoxalinyl-biospider
Sulfanilamide, N(sup1)-2-quinoxalinyl-biospider
Sulfanilamide, N1-2-quinoxalinyl- (8CI)biospider
Sulfaquinoxalinebiospider
Sulfaquinoxaline, BAN, INNdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.076 g/LALOGPS
logP1.24ALOGPS
logP1.55ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)6.79ChemAxon
pKa (Strongest Basic)2.13ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area97.97 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.3 m³·mol⁻¹ChemAxon
Polarizability29.46 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC14H12N4O2S
IUPAC name4-amino-N-(quinoxalin-2-yl)benzene-1-sulfonamide
InChI IdentifierInChI=1S/C14H12N4O2S/c15-10-5-7-11(8-6-10)21(19,20)18-14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2,(H,17,18)
InChI KeyNHZLNPMOSADWGC-UHFFFAOYSA-N
Isomeric SMILESNC1=CC=C(C=C1)S(=O)(=O)NC1=NC2=C(C=CC=C2)N=C1
Average Molecular Weight300.336
Monoisotopic Molecular Weight300.068096338
Classification
Description Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentQuinoxalines
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Quinoxaline
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Monocyclic benzene moiety
  • Pyrazine
  • Benzenoid
  • Imidolactam
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Heteroaromatic compound
  • Azacycle
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 55.99%; H 4.03%; N 18.65%; O 10.65%; S 10.68%DFC
Melting PointMp 247-248°DFC
Boiling PointNot Available
Experimental Water SolubilitypH 7]
Experimental logP1.68HANSCH,C ET AL. (1995)
Experimental pKa5.1
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSSulfaquinoxaline, non-derivatized, GC-MS Spectrumsplash10-000i-8490000000-cc9214994a8554fe8414Spectrum
GC-MSSulfaquinoxaline, non-derivatized, GC-MS Spectrumsplash10-000i-8490000000-cc9214994a8554fe8414Spectrum
Predicted GC-MSSulfaquinoxaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0le9-5941000000-8eb0fa3a436056b37a70Spectrum
Predicted GC-MSSulfaquinoxaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 15V, Positivesplash10-0udi-0409000000-d7c9a51d9347cc1b7a0d2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-0901000000-8c31cd32d959c038208a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Positivesplash10-0a4l-6900000000-e771e5af97d5649c4e242021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Positivesplash10-0a4i-3900000000-eae09de9dd24a6c3756e2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-0002-0090000000-6efac54721bf8994b7e52021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-0006-0900000000-3a728b15bf59b039ee012021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-0006-1900000000-43662c09c1b26f22d7ad2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-0002-0090000000-f55d7011ca4760802fae2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-9400000000-839bab77f964d2662f342021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Positivesplash10-0aou-9700000000-32a2d8a082877c17bc642021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-0006-0910000000-238bc3f405c056e78ee62021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 90V, Positivesplash10-014i-9400000000-6e61d66ed35348e984452021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-0005-0970000000-7660509028c2dc109d212021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ue9-1369000000-95ec239a178aa6de087d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1921000000-094ee16bb0058159c4c22016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015c-9210000000-cd4d490da1b910fc26be2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-843390aa2e588fc64e1e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-0590000000-261ee75915a8ae057b9e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-2910000000-f5d7aec8fa1905732abe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0009000000-c84aef0ed36c4d1c75ba2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pb9-2904000000-c50671f6c635eb51e85c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9500000000-8569edbc47acbd93d88d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-79885e97130c17f38deb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-79885e97130c17f38deb2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0005-2290000000-ac87df36eea055d9161a2021-09-23View Spectrum
NMRNot Available
ChemSpider ID5147
ChEMBL IDCHEMBL1437847
KEGG Compound IDNot Available
Pubchem Compound ID5338
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33139
CRC / DFC (Dictionary of Food Compounds) IDGBF31-B:GBF34-E
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference