[1-[(2,6-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [1-[(2,6-dimethylphenyl)amino]-1-oxidanylidene-propan-2-yl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(2,6-dimethylanilino)-1-methyl-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(2,6-dimethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C19H20N2O7S MolecularWeight: 420.4363

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H20N2O7S/c1-11-6-5-7-12(2)17(11)20-18(22)13(3)28-19(23)14-8-9-16(29(4,26)27)15(10-14)21(24)25/h5-10,13H,1-4H3,(H,20,22)