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

Systemtic Name: [2-[2-cyanoethyl-(2-methoxyphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)-2-methoxy-anilino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)-2-methoxy-anilino]-2-keto-ethyl] ester Formula: C20H19N3O8S MolecularWeight: 461.44516

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=CC=C1N(CCC#N)C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C20H19N3O8S/c1-30-17-7-4-3-6-15(17)22(11-5-10-21)19(24)13-31-20(25)14-8-9-18(32(2,28)29)16(12-14)23(26)27/h3-4,6-9,12H,5,11,13H2,1-2H3