3-methyl-4-[[1-(2-methyl-5-nitro-phenyl)sulfonylpiperidin-4-yl]carbonylamino]benzoic acid

Systemtic Name: 3-methyl-4-[[1-(2-methyl-5-nitro-phenyl)sulfonylpiperidin-4-yl]carbonylamino]benzoic acid Openeye Name: 3-methyl-4-[[1-(2-methyl-5-nitro-phenyl)sulfonylpiperidine-4-carbonyl]amino]benzoic acid CAS Name: 3-methyl-4-[[[1-(2-methyl-5-nitrophenyl)sulfonyl-4-piperidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 3-methyl-4-[[1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carbonyl]amino]benzoic acid Traditional Name: 3-methyl-4-[[1-(2-methyl-5-nitro-phenyl)sulfonylisonipecotoyl]amino]benzoic acid Formula: C21H23N3O7S MolecularWeight: 461.48822

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC(CC2)C(=O)NC3=C(C=C(C=C3)C(=O)O)C

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC(CC2)C(=O)NC3=C(C=C(C=C3)C(=O)O)C

InChI

InChI=1S/C21H23N3O7S/c1-13-3-5-17(24(28)29)12-19(13)32(30,31)23-9-7-15(8-10-23)20(25)22-18-6-4-16(21(26)27)11-14(18)2/h3-6,11-12,15H,7-10H2,1-2H3,(H,22,25)(H,26,27)