1.0 2016-09-30 23:14:51 UTC 2020-04-22 15:15:11 UTC BMDB0005033 BMDB05033 Valdecoxib 4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide Bextra p-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide Valdecoxibum 4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulphonamide p-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulphonamide COX Kudeq Valdyn Valecoxib Pfizer brand OF valdecoxib 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 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. 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 Solid melting_point 160 - 162 °C logp 3.32 ALOGPS logs -3.96 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 number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 14771 Specdb::CMs 169415 Specdb::MsMs 107361 Specdb::MsMs 107362 Specdb::MsMs 107363 Specdb::MsMs 174330 Specdb::MsMs 174331 Specdb::MsMs 174332 Specdb::MsMs 374972 Specdb::MsMs 450930 Specdb::MsMs 450994 Specdb::MsMs 451765 Specdb::MsMs 2226912 Specdb::MsMs 2227782 Specdb::MsMs 2802406 Specdb::MsMs 2802407 Specdb::MsMs 2802408 Specdb::MsMs 2880380 Specdb::MsMs 2880381 Specdb::MsMs 2880382 DB00580 FDB023600 106796 COX 63634 119607 Valdecoxib Rogers, Roland S.; Talley, John J.; Brown, David L.; Nagarajan, Srinivasan; Carter, Jeffery S.; Weier, Richard M.; Stealey, Michael A.; Collins, Paul W.; Seibert, Karen; et al. Substituted isoxazoles for the treatment of inflammation. PCT Int. Appl. (1996), 171 pp. CODEN: PIXXD2 WO 9625405 A1 19960822 CAN 125:247800 AN 1996:601794