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2B3

Summary
Name:4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
Formula:C17 H20 F3 N3 O3 S2
Formal charge:0
Formula weight:435.484 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
OpenEye OEToolkits1.7.64-[2-[(propylsulfonylamino)methyl]-1,3-thiazol-4-yl]-N-[3,3,3-tris(fluoranyl)propyl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(NCc1nc(cs1)c2ccc(C(=O)NCCC(F)(F)F)cc2)CCC
InChIInChI1.03InChI=1S/C17H20F3N3O3S2/c1-2-9-28(25,26)22-10-15-23-14(11-27-15)12-3-5-13(6-4-12)16(24)21-8-7-17(18,19)20/h3-6,11,22H,2,7-10H2,1H3,(H,21,24)
InChIKeyInChI1.03YJYLYLYZLFRVRC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCC[S](=O)(=O)NCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
SMILESCACTVS3.385CCC[S](=O)(=O)NCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCS(=O)(=O)NCc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F
SMILESOpenEye OEToolkits1.7.6CCCS(=O)(=O)NCc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F

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PDB entries from 2024-07-24

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