[2-[2-cyanoethyl-(4-ethoxyphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonylbenzoate

Systemtic Name: [2-[2-cyanoethyl-(4-ethoxyphenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonylbenzoate Openeye Name: [2-[N-(2-cyanoethyl)-4-ethoxy-anilino]-2-oxo-ethyl] 4-methylsulfonylbenzoate CAS Name: 4-methylsulfonylbenzoic acid [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-methylsulfonylbenzoate Traditional Name: 4-mesylbenzoic acid [2-[N-(2-cyanoethyl)-4-ethoxy-anilino]-2-keto-ethyl] ester Formula: C21H22N2O6S MolecularWeight: 430.47418

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)C

Isomeric SMILES

CCOC1=CC=C(C=C1)N(CCC#N)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C21H22N2O6S/c1-3-28-18-9-7-17(8-10-18)23(14-4-13-22)20(24)15-29-21(25)16-5-11-19(12-6-16)30(2,26)27/h5-12H,3-4,14-15H2,1-2H3