[2-[(2-methyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

Systemtic Name: [2-[(2-methyl-6-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate Openeye Name: [2-(2-methyl-6-nitro-anilino)-2-oxo-ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate CAS Name: 4-(1-pyrrolidinylsulfonyl)benzoic acid [2-(2-methyl-6-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-6-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate Traditional Name: 4-pyrrolidinosulfonylbenzoic acid [2-keto-2-(2-methyl-6-nitro-anilino)ethyl] ester Formula: C20H21N3O7S MolecularWeight: 447.46164

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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