[2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] (2S)-3-methyl-2-(p-tolylsulfonylamino)butanoate CAS Name: (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate Traditional Name: (2S)-3-methyl-2-(tosylamino)butyric acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C21H22N4O7S MolecularWeight: 474.48698

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NC(C(C)C)C(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C(C)C)C(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C#N

InChI

InChI=1S/C21H22N4O7S/c1-13(2)20(24-33(30,31)17-7-4-14(3)5-8-17)21(27)32-12-19(26)23-18-9-6-16(25(28)29)10-15(18)11-22/h4-10,13,20,24H,12H2,1-3H3,(H,23,26)/t20-/m0/s1