[2-[(3-chlorophenyl)methylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[(3-chlorophenyl)methylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-[(3-chlorophenyl)methylamino]-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-[(3-chlorobenzyl)amino]-2-keto-ethyl] ester Formula: C22H25ClN2O5S MolecularWeight: 464.9623

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NCC3=CC(=CC=C3)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NCC3=CC(=CC=C3)Cl

InChI

InChI=1S/C22H25ClN2O5S/c23-19-7-5-6-17(14-19)15-24-21(26)16-30-22(27)18-8-10-20(11-9-18)31(28,29)25-12-3-1-2-4-13-25/h5-11,14H,1-4,12-13,15-16H2,(H,24,26)