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2H2

Summary
Name:4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide
Formula:C19 H17 F3 N2 O3 S
Formal charge:0
Formula weight:410.41 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide
OpenEye OEToolkits1.7.64-[3-(phenylsulfonylamino)prop-1-ynyl]-N-[3,3,3-tris(fluoranyl)propyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(NCC#Cc1ccc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2
InChIInChI1.03InChI=1S/C19H17F3N2O3S/c20-19(21,22)12-14-23-18(25)16-10-8-15(9-11-16)5-4-13-24-28(26,27)17-6-2-1-3-7-17/h1-3,6-11,24H,12-14H2,(H,23,25)
InChIKeyInChI1.03DQYDOIDOCLZFRS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
SMILESCACTVS3.385FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F

218853

PDB entries from 2024-04-24

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