[2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate

Systemtic Name: [2-oxidanylidene-2-(prop-2-ynylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-chloranyl-benzoate Openeye Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-chloro-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-chlorobenzoic acid [2-oxo-2-(prop-2-ynylamino)ethyl] ester IUPAC Name: [2-oxo-2-(prop-2-ynylamino)ethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-chloro-benzoic acid [2-keto-2-(propargylamino)ethyl] ester Formula: C18H21ClN2O5S MolecularWeight: 412.88774

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CCNC(=O)COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

C#CCNC(=O)COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C18H21ClN2O5S/c1-2-9-20-17(22)13-26-18(23)14-7-8-15(19)16(12-14)27(24,25)21-10-5-3-4-6-11-21/h1,7-8,12H,3-6,9-11,13H2,(H,20,22)