[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 3-(methylsulfonylmethyl)benzoate

Systemtic Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 3-(methylsulfonylmethyl)benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 3-(methylsulfonylmethyl)benzoate CAS Name: 3-(methylsulfonylmethyl)benzoic acid [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(methylsulfonylmethyl)benzoate Traditional Name: 3-(mesylmethyl)benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C21H23NO5S MolecularWeight: 401.47602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=CC(=CC=C3)CS(=O)(=O)C

Isomeric SMILES

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=CC(=CC=C3)CS(=O)(=O)C

InChI

InChI=1S/C21H23NO5S/c1-15(20(23)22-11-10-17-7-3-4-8-19(17)13-22)27-21(24)18-9-5-6-16(12-18)14-28(2,25)26/h3-9,12,15H,10-11,13-14H2,1-2H3