1.0 2016-05-22 04:43:30 UTC 2026-08-19 14:47:00 UTC Valdecoxib SmallMolecule Valdecoxib is an organic compound with the formula C16H14N2O3S and an average molecular weight of 314.36 g/mol. Valdecoxib belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. It is recorded as being found in or released from six sources: household cleaning and consumer products such as other smoking requisites; healthcare, pharmaceuticals and veterinary products, including gynecologicals and antiinflammatory and antirheumatic products; and electrical and electronic equipment, specifically magnets, radio transmission systems, and television systems. The recorded exposure route for this compound is oral. In terms of biological activity, valdecoxib acts on three recorded protein targets, serving as an inhibitor of carbonic anhydrase 2 (CA2), carbonic anhydrase 3 (CA3), and prostaglandin G/H synthase 2 (PTGS2). Regarding its health effects, the compound is used as a treatment for inflammation (PMC11226812). C16H14N2O3S 314.359 314.072513014 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide valdecoxib 181695-72-7 CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O InChI=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) LNPDTQAFDNKSHK-UHFFFAOYSA-N Organic compounds Benzenoids Benzene and substituted derivatives Benzenesulfonamides Benzenesulfonamides Aminosulfonyl compounds Azacyclic compounds Benzenesulfonyl compounds Heteroaromatic compounds Hydrocarbon derivatives Isoxazoles Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organosulfonamides Oxacyclic compounds Aminosulfonyl compound Aromatic heteromonocyclic compound Azacycle Azole Benzenesulfonamide Benzenesulfonyl group Heteroaromatic compound Hydrocarbon derivative Isoxazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic sulfonic acid or derivatives Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfonic acid amide Organosulfonic acid or derivatives Organosulfur compound Oxacycle Sulfonyl Aromatic heteromonocyclic compounds isoxazoles sulfonamide Detected and Not Quantified Valdecoxib Action Pathway SMP0000116 Valdecoxib Action Pathway (New) SMP0124454 Parecoxib Action Pathway SMP0126380 Valdecoxib Drug Metabolism Action Pathway SMP0143029 Valdecoxib Predicted Metabolism Pathway SMP0174565 logp 2.82 logp 3.32 ALOGPS logs -3.96 ALOGPS solubility 3.48e-02 g/l ALOGPS logp 2.82 ChemAxon pka_strongest_acidic 10.06 ChemAxon pka_strongest_basic 0.42 ChemAxon iupac 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene-1-sulfonamide ChemAxon average_mass 314.359 ChemAxon mono_mass 314.072513014 ChemAxon smiles CC1=C(C(=NO1)C1=CC=CC=C1)C1=CC=C(C=C1)S(N)(=O)=O ChemAxon formula C16H14N2O3S ChemAxon inchi InChI=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) ChemAxon inchikey LNPDTQAFDNKSHK-UHFFFAOYSA-N ChemAxon polar_surface_area 86.19 ChemAxon refractivity 84.71 ChemAxon polarizability 31.76 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7282757b40> DB00580 119607 106796 BE0000262 BE0000322 BE0003625