6-bromanyl-2-[[4-(2-methylpropylsulfonyl)phenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 6-bromanyl-2-[[4-(2-methylpropylsulfonyl)phenyl]methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[(4-isobutylsulfonylphenyl)methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[[4-(2-methylpropylsulfonyl)phenyl]methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[[4-(2-methylpropylsulfonyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-2-(4-isobutylsulfonylbenzyl)-1-keto-4-phenyl-isoquinoline-3-carboxylic acid Formula: C27H24BrNO5S MolecularWeight: 554.45216

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC(C)CS(=O)(=O)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C27H24BrNO5S/c1-17(2)16-35(33,34)21-11-8-18(9-12-21)15-29-25(27(31)32)24(19-6-4-3-5-7-19)23-14-20(28)10-13-22(23)26(29)30/h3-14,17H,15-16H2,1-2H3,(H,31,32)