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

Systemtic Name: [2-[(2,4-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-(2,4-dimethylanilino)-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-(2,4-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,4-dimethylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(2,4-dimethylanilino)-2-keto-ethyl] ester Formula: C18H18N2O7S MolecularWeight: 406.40972

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H18N2O7S/c1-11-4-6-14(12(2)8-11)19-17(21)10-27-18(22)13-5-7-16(28(3,25)26)15(9-13)20(23)24/h4-9H,10H2,1-3H3,(H,19,21)