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

Systemtic Name: [2-[(4-cyanophenyl)amino]-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(4-cyanoanilino)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(4-cyanoanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-cyanoanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(4-cyanoanilino)-2-keto-ethyl] ester Formula: C22H22ClN3O5S MolecularWeight: 475.94518

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NC3=CC=C(C=C3)C#N)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)NC3=CC=C(C=C3)C#N)Cl

InChI

InChI=1S/C22H22ClN3O5S/c23-19-10-7-17(13-20(19)32(29,30)26-11-3-1-2-4-12-26)22(28)31-15-21(27)25-18-8-5-16(14-24)6-9-18/h5-10,13H,1-4,11-12,15H2,(H,25,27)