[2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-(trifluoromethyl)phenyl]methyl ester IUPAC Name: [2-(trifluoromethyl)phenyl]methyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(trifluoromethyl)benzyl] ester Formula: C21H21ClF3NO4S MolecularWeight: 475.90895

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC3=CC=CC=C3C(F)(F)F)Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC3=CC=CC=C3C(F)(F)F)Cl

InChI

InChI=1S/C21H21ClF3NO4S/c22-18-10-9-15(13-19(18)31(28,29)26-11-5-1-2-6-12-26)20(27)30-14-16-7-3-4-8-17(16)21(23,24)25/h3-4,7-10,13H,1-2,5-6,11-12,14H2