3-methyl-4-[[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylamino]benzoic acid

Systemtic Name: 3-methyl-4-[[4-(3-methylbutylsulfanyl)-3-nitro-phenyl]carbonylamino]benzoic acid Openeye Name: 4-[(4-isopentylsulfanyl-3-nitro-benzoyl)amino]-3-methyl-benzoic acid CAS Name: 3-methyl-4-[[[4-(3-methylbutylthio)-3-nitrophenyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-methyl-4-[[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]amino]benzoic acid Traditional Name: 4-[[4-(isoamylthio)-3-nitro-benzoyl]amino]-3-methyl-benzoic acid Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)O)NC(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)O)NC(=O)C2=CC(=C(C=C2)SCCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C20H22N2O5S/c1-12(2)8-9-28-18-7-5-14(11-17(18)22(26)27)19(23)21-16-6-4-15(20(24)25)10-13(16)3/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)(H,24,25)