[1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H31ClN2O5S MolecularWeight: 471.00994

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H31ClN2O5S/c1-17(21(26)24-12-6-2-3-7-13-24)30-22(27)18-10-11-19(23)20(16-18)31(28,29)25-14-8-4-5-9-15-25/h10-11,16-17H,2-9,12-15H2,1H3