4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid

C27H22BrF3N2O5S — CID 150487336

IUPAC4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2nc(Br)c3cccc(C)c3c2C)ccc1C(=O)O
InChIInChI=1S/C27H22BrF3N2O5S/c1-15-5-4-6-22-23(15)17(3)25(32-24(22)28)33(14-18-7-9-19(10-8-18)38-27(29,30)31)39(36,37)20-11-12-21(26(34)35)16(2)13-20/h4-13H,14H2,1-3H3,(H,34,35)
InChIKeyHVBHTKSQQJXYMD-UHFFFAOYSA-N
MW623.45 g/mol
LogP6.91
Rot. Bonds7

About 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid

4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 150487336) has the molecular formula C27H22BrF3N2O5S and a molecular weight of 623.45 g/mol. Its IUPAC name is 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
PubChem CID150487336
Molecular FormulaC27H22BrF3N2O5S
Molecular Weight623.45 g/mol
Exact Mass622.04
IUPAC Name4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
SMILESCc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2nc(Br)c3cccc(C)c3c2C)ccc1C(=O)O
InChIInChI=1S/C27H22BrF3N2O5S/c1-15-5-4-6-22-23(15)17(3)25(32-24(22)28)33(14-18-7-9-19(10-8-18)38-27(29,30)31)39(36,37)20-11-12-21(26(34)35)16(2)13-20/h4-13H,14H2,1-3H3,(H,34,35)
InChIKeyHVBHTKSQQJXYMD-UHFFFAOYSA-N
XLogP6.91
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.45
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid with MolForge

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Related Compounds

2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
CID 131709581
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
CID 73438328
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
methyl 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
CID 67966857
4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 67953944
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
5-[ethyl-[5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 69235525
2-[(4-bromophenyl)methyl-(4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
CID 21310857
N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 141343328
4-[(4-methylisoquinolin-3-yl)-[[4-[[1-(trifluoromethyl)cyclopropyl]methyl]phenyl]methyl]sulfamoyl]benzoic acid
CID 91937511
4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 118234690
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-chloro-3-methylbenzoic acid
CID 21310919

Frequently Asked Questions

What is the IUPAC name of 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid (CID 150487336) is 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid is Cc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2nc(Br)c3cccc(C)c3c2C)ccc1C(=O)O.
What is the InChIKey of 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is HVBHTKSQQJXYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrF3N2O5S/c1-15-5-4-6-22-23(15)17(3)25(32-24(22)28)33(14-18-7-9-19(10-8-18)38-27(29,30)31)39(36,37)20-11-12-21(26(34)35)16(2)13-20/h4-13H,14H2,1-3H3,(H,34,35).
What are the key properties of 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid?
4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 623.45 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 150487336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).