PXB

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Summary

Name:parecoxib
Synonyms:N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
Formula:C19 H18 N2 O4 S
Formal charge:0
Molecular weight:370.422 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide
OpenEye OEToolkits1.5.0N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NS(=O)(=O)c3ccc(c2c(onc2c1ccccc1)C)cc3)CC
SMILES_CANONICALCACTVS3.341CCC(=O)N[S](=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3
SMILESCACTVS3.341CCC(=O)N[S](=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.5.0CCC(=O)NS(=O)(=O)c1ccc(cc1)c2c(onc2c3ccccc3)C
SMILESOpenEye OEToolkits1.5.0CCC(=O)NS(=O)(=O)c1ccc(cc1)c2c(onc2c3ccccc3)C
InChIInChI1.03InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)
InChIKeyInChI1.03TZRHLKRLEZJVIJ-UHFFFAOYSA-N
169117
PDB entries from 2020-09-23