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

Systemtic Name: [2-[(3-cyanophenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: [2-(3-cyanoanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic acid [2-(3-cyanoanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-cyanoanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid [2-(3-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(=C2)C#N)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=CC=CC(=C2)C#N)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H25N3O6S/c1-31-20-10-9-18(14-21(20)33(29,30)26-11-4-2-3-5-12-26)23(28)32-16-22(27)25-19-8-6-7-17(13-19)15-24/h6-10,13-14H,2-5,11-12,16H2,1H3,(H,25,27)