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

Systemtic Name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxidanylidene-propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-methyl-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)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-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-1-methyl-ethyl] ester Formula: C25H30N2O5S MolecularWeight: 470.5811

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CC(C(=O)N1CCC2=CC=CC=C2C1)OC(=O)C3=CC(=CC=C3)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C25H30N2O5S/c1-19(24(28)26-16-13-20-9-4-5-10-22(20)18-26)32-25(29)21-11-8-12-23(17-21)33(30,31)27-14-6-2-3-7-15-27/h4-5,8-12,17,19H,2-3,6-7,13-16,18H2,1H3