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Showing Compound Cloransulam-methyl (FDB011150)

Record Information
Version1.0
Creation date2010-04-08 22:09:29 UTC
Update date2015-07-20 22:38:23 UTC
Primary IDFDB011150
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCloransulam-methyl
DescriptionCloransulam-methyl, also known as DE 565 or first Rate, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Cloransulam-methyl is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number147150-35-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Cloransulam - methylChEBI
DE 565ChEBI
First RateChEBI
Methyl 3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulfonamido)benzoateChEBI
Methyl 3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido)benzoateChEBI
Methyl 3-chloro-2-[[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]amino]benzoateChEBI
Methyl 3-chloro-N-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulfonyl)anthranilateChEBI
First Ric acidGenerator
Methyl 3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulfonamido)benzoic acidGenerator
Methyl 3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulphonamido)benzoateGenerator
Methyl 3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulphonamido)benzoic acidGenerator
Methyl 3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido)benzoic acidGenerator
Methyl 3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulphonamido)benzoateGenerator
Methyl 3-chloro-2-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidine-2-sulphonamido)benzoic acidGenerator
Methyl 3-chloro-2-[[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulfonyl]amino]benzoic acidGenerator
Methyl 3-chloro-2-[[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulphonyl]amino]benzoateGenerator
Methyl 3-chloro-2-[[(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)sulphonyl]amino]benzoic acidGenerator
Methyl 3-chloro-N-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulfonyl)anthranilic acidGenerator
Methyl 3-chloro-N-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulphonyl)anthranilateGenerator
Methyl 3-chloro-N-(5-ethoxy-7-fluoro[1,2,4]triazolo[1,5-c]pyrimidin-2-ylsulphonyl)anthranilic acidGenerator
Cloransulam-methyl, bsiHMDB
XDE 565HMDB
Cloransulam-methyl [iso]biospider
Cloransulam-methyl, BSIdb_source
First ratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP3.03ALOGPS
logP3.16ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.05ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area124.78 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity108.47 m³·mol⁻¹ChemAxon
Polarizability38.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H13ClFN5O5S
IUPAC namemethyl 3-chloro-2-{5-ethoxy-7-fluoro-[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamido}benzoate
InChI IdentifierInChI=1S/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
InChI KeyBIKACRYIQSLICJ-UHFFFAOYSA-N
Isomeric SMILESCCOC1=NC(F)=CC2=NC(=NN12)S(=O)(=O)NC1=C(C=CC=C1Cl)C(=O)OC
Average Molecular Weight429.811
Monoisotopic Molecular Weight429.030995153
Classification
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Sulfanilide
  • 3-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • Triazolopyrimidine
  • Benzoyl
  • Alkyl aryl ether
  • Chlorobenzene
  • Halobenzene
  • Halopyrimidine
  • Organosulfonic acid amide
  • Aryl halide
  • Pyrimidine
  • Aryl chloride
  • Aryl fluoride
  • Aminosulfonyl compound
  • Heteroaromatic compound
  • Vinylogous amide
  • Methyl ester
  • 1,2,4-triazole
  • Triazole
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azole
  • Carboxylic acid ester
  • Azacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organosulfur compound
  • Organonitrogen compound
  • Organofluoride
  • Organopnictogen compound
  • Organohalogen compound
  • Organochloride
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Environmental role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 41.92%; H 3.05%; Cl 8.25%; F 4.42%; N 16.29%; O 18.61%; S 7.46%DFC
Melting Point217 oC
Boiling PointNot Available
Experimental Water Solubility(1997)]
Experimental logPNot Available
Experimental pKa4.81
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
Predicted GC-MSCloransulam-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-053r-1902000000-9ebe74fd94487295ef11Spectrum
Predicted GC-MSCloransulam-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSCloransulam-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0413900000-4d35b6650cab85f11f512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001j-0951200000-84c05e53e974ff12c3d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0910000000-11b1597571e3654b019e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1742900000-ec8d3f46ddf2d44cfa802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1190000000-6f70dd06e5b8cfb25ae72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01w3-9233000000-1056e6c0aff6d8c9135c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001j-0017900000-5a95aec8562870f631992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-0092400000-b335e9ccfb952fb18fb72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f96-1955000000-bbca498e27250c4288a22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0001900000-869d68a96d1f9d5801f32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2587900000-3d3e3ae21ea36473d1d62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002r-9582500000-331e481619e7d107327b2021-09-23View Spectrum
NMRNot Available
ChemSpider ID77968
ChEMBL IDNot Available
KEGG Compound IDC10907
Pubchem Compound ID86453
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33147
CRC / DFC (Dictionary of Food Compounds) IDGBN03-I:GBO37-A
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