[2-[(4-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate

Systemtic Name: [2-[(4-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate Openeye Name: [2-(4-methyl-3-nitro-anilino)-2-oxo-ethyl] 3-pyrrolidin-1-ylsulfonylbenzoate CAS Name: 3-(1-pyrrolidinylsulfonyl)benzoic acid [2-(4-methyl-3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 3-pyrrolidinosulfonylbenzoic acid [2-keto-2-(4-methyl-3-nitro-anilino)ethyl] ester Formula: C20H21N3O7S MolecularWeight: 447.46164

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O7S/c1-14-7-8-16(12-18(14)23(26)27)21-19(24)13-30-20(25)15-5-4-6-17(11-15)31(28,29)22-9-2-3-10-22/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,24)