3-methyl-4-[[4-(2-methylpropylsulfanyl)-3-nitro-phenyl]carbonylamino]benzoic acid

Systemtic Name: 3-methyl-4-[[4-(2-methylpropylsulfanyl)-3-nitro-phenyl]carbonylamino]benzoic acid Openeye Name: 4-[(4-isobutylsulfanyl-3-nitro-benzoyl)amino]-3-methyl-benzoic acid CAS Name: 3-methyl-4-[[[4-(2-methylpropylthio)-3-nitrophenyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-methyl-4-[[4-(2-methylpropylsulfanyl)-3-nitrobenzoyl]amino]benzoic acid Traditional Name: 4-[[4-(isobutylthio)-3-nitro-benzoyl]amino]-3-methyl-benzoic acid Formula: C19H20N2O5S MolecularWeight: 388.4375

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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)SCC(C)C)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C19H20N2O5S/c1-11(2)10-27-17-7-5-13(9-16(17)21(25)26)18(22)20-15-6-4-14(19(23)24)8-12(15)3/h4-9,11H,10H2,1-3H3,(H,20,22)(H,23,24)