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62L

Summary
Name:4-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid
Formula:C16 H17 N O4 S
Formal charge:0
Formula weight:319.375 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-methyl-2-{[2-methyl-6-(methylsulfonyl)phenyl]amino}benzoic acid
OpenEye OEToolkits1.9.24-methyl-2-[(2-methyl-6-methylsulfonyl-phenyl)amino]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2ccc(C)c(Nc1c(C(O)=O)ccc(c1)C)c2S(=O)(=O)C
InChIInChI1.03InChI=1S/C16H17NO4S/c1-10-7-8-12(16(18)19)13(9-10)17-15-11(2)5-4-6-14(15)22(3,20)21/h4-9,17H,1-3H3,(H,18,19)
InChIKeyInChI1.03ATXRRHMCJFBFND-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccc(C(O)=O)c(Nc2c(C)cccc2[S](C)(=O)=O)c1
SMILESCACTVS3.385Cc1ccc(C(O)=O)c(Nc2c(C)cccc2[S](C)(=O)=O)c1
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1ccc(c(c1)Nc2c(cccc2S(=O)(=O)C)C)C(=O)O
SMILESOpenEye OEToolkits1.9.2Cc1ccc(c(c1)Nc2c(cccc2S(=O)(=O)C)C)C(=O)O

224931

PDB entries from 2024-09-11

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