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

Systemtic Name: [2-[(3-chloranyl-4-cyano-phenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(3-chloro-4-cyano-anilino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-(3-chloro-4-cyano-anilino)-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=CC=C(C=C2)C(=O)OCC(=O)NC3=CC(=C(C=C3)C#N)Cl

Isomeric SMILES

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

InChI

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