949

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Summary

Name:4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide
Synonyms:Polmacoxib
Formula:C18 H16 F N O4 S
Formal charge:0
Molecular weight:361.387 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.54-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxidanylidene-furan-2-yl]benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C18H16FNO4S/c1-18(2)17(21)15(12-4-3-5-13(19)10-12)16(24-18)11-6-8-14(9-7-11)25(20,22)23/h3-10H,1-2H3,(H2,20,22,23)
InChIKeyInChI1.03IJWPAFMIFNSIGD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O
SMILESCACTVS3.385CC1(C)OC(=C(C1=O)c2cccc(F)c2)c3ccc(cc3)[S](N)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.5CC1(C(=O)C(=C(O1)c2ccc(cc2)S(=O)(=O)N)c3cccc(c3)F)C
SMILESOpenEye OEToolkits2.0.5CC1(C(=O)C(=C(O1)c2ccc(cc2)S(=O)(=O)N)c3cccc(c3)F)C
169117
PDB entries from 2020-09-23