3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid

C31H23BrN2O7S — CID 69156780

IUPAC3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C31H23BrN2O7S/c1-41-31(38)28-27(20-6-3-2-4-7-20)26-17-22(32)12-15-25(26)29(35)34(28)18-19-10-13-23(14-11-19)33-42(39,40)24-9-5-8-21(16-24)30(36)37/h2-17,33H,18H2,1H3,(H,36,37)
InChIKeyZFUUSNRSPYKAHK-UHFFFAOYSA-N
MW647.50 g/mol
LogP5.76
Rot. Bonds8

About 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid

3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 69156780) has the molecular formula C31H23BrN2O7S and a molecular weight of 647.50 g/mol. Its IUPAC name is 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid
PubChem CID69156780
Molecular FormulaC31H23BrN2O7S
Molecular Weight647.50 g/mol
Exact Mass646.04
IUPAC Name3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C31H23BrN2O7S/c1-41-31(38)28-27(20-6-3-2-4-7-20)26-17-22(32)12-15-25(26)29(35)34(28)18-19-10-13-23(14-11-19)33-42(39,40)24-9-5-8-21(16-24)30(36)37/h2-17,33H,18H2,1H3,(H,36,37)
InChIKeyZFUUSNRSPYKAHK-UHFFFAOYSA-N
XLogP5.76
TPSA131.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.50
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

6-bromo-2-[[4-(methanesulfonamido)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060549
methyl 6-bromo-2-[[4-(methoxycarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 87716861
4-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]methylsulfanyl]benzoic acid
CID 69155964
methyl 6-bromo-2-[(3,4-dimethylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155583
methyl 6-bromo-2-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155764
methyl 6-bromo-2-[[4-(morpholin-4-ylcarbamoyl)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 69155704
methyl 4-[(6-bromo-3-butanoyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]benzoate
CID 69157217
6-bromo-2-[[4-(2-methoxy-2-oxoethoxy)phenyl]methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060638
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
3-acetyl-6-bromo-2-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methyl]-4-phenylisoquinolin-1-one
CID 87717057
N-[4-[(6-bromo-1-oxo-4-phenyl-3-propanoylisoquinolin-2-yl)methyl]phenyl]sulfonylfuran-2-carboxamide
CID 69157290

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid (CID 69156780) is 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid is COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is ZFUUSNRSPYKAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrN2O7S/c1-41-31(38)28-27(20-6-3-2-4-7-20)26-17-22(32)12-15-25(26)29(35)34(28)18-19-10-13-23(14-11-19)33-42(39,40)24-9-5-8-21(16-24)30(36)37/h2-17,33H,18H2,1H3,(H,36,37).
What are the key properties of 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid?
3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 647.50 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(6-bromo-3-methoxycarbonyl-1-oxo-4-phenylisoquinolin-2-yl)methyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 69156780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).