(3,3-dimethyl-2-oxidanylidene-butyl) 2-chloranyl-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: (3,3-dimethyl-2-oxidanylidene-butyl) 2-chloranyl-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: (3,3-dimethyl-2-oxo-butyl) 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (3,3-dimethyl-2-oxobutyl) ester IUPAC Name: (3,3-dimethyl-2-oxobutyl) 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (2-keto-3,3-dimethyl-butyl) ester Formula: C22H24ClNO5S MolecularWeight: 449.94766

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24ClNO5S/c1-22(2,3)20(25)14-29-21(26)18-12-17(8-9-19(18)23)30(27,28)24-11-10-15-6-4-5-7-16(15)13-24/h4-9,12H,10-11,13-14H2,1-3H3