[2-[(4,5-dimethyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 1-(phenylsulfonyl)piperidine-4-carboxylate

Systemtic Name: [2-[(4,5-dimethyl-2-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 1-(phenylsulfonyl)piperidine-4-carboxylate Openeye Name: [2-(4,5-dimethyl-2-nitro-anilino)-2-oxo-ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate CAS Name: 1-(benzenesulfonyl)-4-piperidinecarboxylic acid [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate Traditional Name: 1-besylisonipecotic acid [2-(4,5-dimethyl-2-nitro-anilino)-2-keto-ethyl] ester Formula: C22H25N3O7S MolecularWeight: 475.5148

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CC1=CC(=C(C=C1C)[N+](=O)[O-])NC(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H25N3O7S/c1-15-12-19(20(25(28)29)13-16(15)2)23-21(26)14-32-22(27)17-8-10-24(11-9-17)33(30,31)18-6-4-3-5-7-18/h3-7,12-13,17H,8-11,14H2,1-2H3,(H,23,26)