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57C

Summary
Name:4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
Formula:C23 H31 N3 O4 S
Formal charge:0
Formula weight:445.575 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits1.9.2N-[3-(azepan-1-ylsulfonyl)phenyl]-4-ethanoyl-5-methyl-3-propyl-1H-pyrrole-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CCC)=O)S(N3CCCCCC3)(=O)=O
InChIInChI1.03InChI=1S/C23H31N3O4S/c1-4-10-20-21(17(3)27)16(2)24-22(20)23(28)25-18-11-9-12-19(15-18)31(29,30)26-13-7-5-6-8-14-26/h9,11-12,15,24H,4-8,10,13-14H2,1-3H3,(H,25,28)
InChIKeyInChI1.03XOMQXSYALMHLQP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(c2)[S](=O)(=O)N3CCCCCC3
SMILESCACTVS3.385CCCc1c([nH]c(C)c1C(C)=O)C(=O)Nc2cccc(c2)[S](=O)(=O)N3CCCCCC3
SMILES_CANONICALOpenEye OEToolkits1.9.2CCCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N3CCCCCC3)C)C(=O)C
SMILESOpenEye OEToolkits1.9.2CCCc1c(c([nH]c1C(=O)Nc2cccc(c2)S(=O)(=O)N3CCCCCC3)C)C(=O)C

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건을2024-07-10부터공개중

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