2-[4-[(6-bromanyl-3-ethanoyl-4-phenyl-1H-isoquinolin-2-yl)carbonyl]phenyl]sulfonylbutanoic acid

Systemtic Name: 2-[4-[(6-bromanyl-3-ethanoyl-4-phenyl-1H-isoquinolin-2-yl)carbonyl]phenyl]sulfonylbutanoic acid Openeye Name: 2-[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]sulfonylbutanoic acid CAS Name: 2-[4-[(3-acetyl-6-bromo-4-phenyl-1H-isoquinolin-2-yl)-oxomethyl]phenyl]sulfonylbutanoic acid IUPAC Name: 2-[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]sulfonylbutanoic acid Traditional Name: 2-[4-(3-acetyl-6-bromo-4-phenyl-1H-isoquinoline-2-carbonyl)phenyl]sulfonylbutyric acid Formula: C28H24BrNO6S MolecularWeight: 582.46226

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)S(=O)(=O)C1=CC=C(C=C1)C(=O)N2CC3=C(C=C(C=C3)Br)C(=C2C(=O)C)C4=CC=CC=C4

Isomeric SMILES

CCC(C(=O)O)S(=O)(=O)C1=CC=C(C=C1)C(=O)N2CC3=C(C=C(C=C3)Br)C(=C2C(=O)C)C4=CC=CC=C4

InChI

InChI=1S/C28H24BrNO6S/c1-3-24(28(33)34)37(35,36)22-13-10-19(11-14-22)27(32)30-16-20-9-12-21(29)15-23(20)25(26(30)17(2)31)18-7-5-4-6-8-18/h4-15,24H,3,16H2,1-2H3,(H,33,34)