(3,3-dimethyl-2-oxidanylidene-butyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C22H25NO5S MolecularWeight: 415.5026

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2

Isomeric SMILES

CC(C)(C)C(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2

InChI

InChI=1S/C22H25NO5S/c1-22(2,3)20(24)15-28-21(25)17-9-6-10-19(13-17)29(26,27)23-12-11-16-7-4-5-8-18(16)14-23/h4-10,13H,11-12,14-15H2,1-3H3