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Showing Compound Valdecoxib (FDB023600)

Record Information
Version1.0
Creation date2011-09-21 00:32:14 UTC
Update date2015-07-21 06:57:47 UTC
Primary IDFDB023600
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameValdecoxib
DescriptionValdecoxib, also known as bextra or kudeq, belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Valdecoxib is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number181695-72-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP3.32ALOGPS
logP2.82ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)10.06ChemAxon
pKa (Strongest Basic)0.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area86.19 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity84.71 m³·mol⁻¹ChemAxon
Polarizability31.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H14N2O3S
IUPAC name4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide
InChI IdentifierInChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
InChI KeyLNPDTQAFDNKSHK-UHFFFAOYSA-N
Isomeric SMILESCC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O
Average Molecular Weight314.359
Monoisotopic Molecular Weight314.072513014
Classification
Description Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Organosulfonic acid amide
  • Azole
  • Isoxazole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Aminosulfonyl compound
  • Sulfonyl
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSValdecoxib, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01qa-0290000000-adad99d8d7c023e6f63bSpectrum
Predicted GC-MSValdecoxib, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0089-2930000000-dac70ddadd2ffd150b222017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-014i-0439000000-984ffa23e74fb8949b562017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-014i-0439000000-8928b5e8f850f43f14302017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0089-2930000000-dac70ddadd2ffd150b222017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Positivesplash10-001i-0941000000-0931692fec04d3e19f522021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-03di-0689000000-764e252bae3ae694704a2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0019000000-596b73746ee066f359682016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0049000000-818c4a70e42df2b88f8a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbi-0390000000-13714d8251c6a02a40532016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-a2f711c3743b82164d6d2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0029000000-2ac37e780c7fe646fc3e2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9460000000-fb4b9f778483757805ea2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0009000000-fa0317e9dc89d23da23a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0009000000-fa0317e9dc89d23da23a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9611000000-28d2f85d0f3c715b52fa2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-bba9fedad3067bb6377e2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0039000000-4c17bb46a939879efeea2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-2960000000-ea456b0a645f35565a292021-09-24View Spectrum
NMRNot Available
ChemSpider ID106796
ChEMBL IDCHEMBL865
KEGG Compound IDNot Available
Pubchem Compound ID119607
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB00580
HMDB IDHMDB05033
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDCOX
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDValdecoxib
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference