[2-[(3-methylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[(3-methylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(3-methylanilino)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(3-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-keto-2-(m-toluidino)ethyl] ester Formula: C17H16N2O7S MolecularWeight: 392.38314

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16N2O7S/c1-11-4-3-5-13(8-11)18-16(20)10-26-17(21)12-6-7-15(27(2,24)25)14(9-12)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)