[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate CAS Name: 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate Traditional Name: 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C27H33N3O6S MolecularWeight: 527.63242

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2CC(=O)OCC(=O)N4CCCCCC4

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2CC(=O)OCC(=O)N4CCCCCC4

InChI

InChI=1S/C27H33N3O6S/c1-20(31)28-22-10-12-23(13-11-22)37(34,35)30-17-14-21-8-4-5-9-24(21)25(30)18-27(33)36-19-26(32)29-15-6-2-3-7-16-29/h4-5,8-13,25H,2-3,6-7,14-19H2,1H3,(H,28,31)