[2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-(1-ethylpropylamino)-2-oxo-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-oxo-2-(pentan-3-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(1-ethylpropylamino)-2-keto-ethyl] ester Formula: C23H28N2O5S MolecularWeight: 444.54382

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)NC(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2

Isomeric SMILES

CCC(CC)NC(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2

InChI

InChI=1S/C23H28N2O5S/c1-3-20(4-2)24-22(26)16-30-23(27)18-10-7-11-21(14-18)31(28,29)25-13-12-17-8-5-6-9-19(17)15-25/h5-11,14,20H,3-4,12-13,15-16H2,1-2H3,(H,24,26)