[2-[(2-cyanophenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate

Systemtic Name: [2-[(2-cyanophenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(2-cyanoanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-(2-cyanoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyanoanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-(2-cyanoanilino)-2-keto-ethyl] ester Formula: C23H25N3O6S MolecularWeight: 471.5261

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2C#N)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC=C2C#N)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H25N3O6S/c1-31-20-11-10-17(14-21(20)33(29,30)26-12-6-2-3-7-13-26)23(28)32-16-22(27)25-19-9-5-4-8-18(19)15-24/h4-5,8-11,14H,2-3,6-7,12-13,16H2,1H3,(H,25,27)