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39K

Summary
Name:N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide
Formula:C23 H27 N O4 S3
Formal charge:0
Formula weight:477.66 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(2-methylpropyl)-N-({5-[4-(methylsulfonyl)phenyl]thiophen-2-yl}methyl)-1-phenylmethanesulfonamide
OpenEye OEToolkits1.7.6N-(2-methylpropyl)-N-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methyl]-1-phenyl-methanesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(N(Cc1sc(cc1)c2ccc(cc2)S(=O)(=O)C)CC(C)C)Cc3ccccc3
InChIInChI1.03InChI=1S/C23H27NO4S3/c1-18(2)15-24(31(27,28)17-19-7-5-4-6-8-19)16-21-11-14-23(29-21)20-9-12-22(13-10-20)30(3,25)26/h4-14,18H,15-17H2,1-3H3
InChIKeyInChI1.03RXMHSSANSKRGOG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(C)CN(Cc1sc(cc1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3
SMILESCACTVS3.385CC(C)CN(Cc1sc(cc1)c2ccc(cc2)[S](C)(=O)=O)[S](=O)(=O)Cc3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)CN(Cc1ccc(s1)c2ccc(cc2)S(=O)(=O)C)S(=O)(=O)Cc3ccccc3
SMILESOpenEye OEToolkits1.7.6CC(C)CN(Cc1ccc(s1)c2ccc(cc2)S(=O)(=O)C)S(=O)(=O)Cc3ccccc3

219869

PDB entries from 2024-05-15

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