2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid

C26H18F6N2O5S — CID 131709581

IUPAC2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C26H18F6N2O5S/c1-15-12-19(10-11-20(15)24(35)36)40(37,38)34(14-16-6-8-18(9-7-16)39-26(30,31)32)23-22(25(27,28)29)21-5-3-2-4-17(21)13-33-23/h2-13H,14H2,1H3,(H,35,36)
InChIKeyJVZPJMKPLBZLRC-UHFFFAOYSA-N
MW584.49 g/mol
LogP6.55
Rot. Bonds7

About 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid

2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid (PubChem CID 131709581) has the molecular formula C26H18F6N2O5S and a molecular weight of 584.49 g/mol. Its IUPAC name is 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
PubChem CID131709581
Molecular FormulaC26H18F6N2O5S
Molecular Weight584.49 g/mol
Exact Mass584.08
IUPAC Name2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
SMILESCc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C26H18F6N2O5S/c1-15-12-19(10-11-20(15)24(35)36)40(37,38)34(14-16-6-8-18(9-7-16)39-26(30,31)32)23-22(25(27,28)29)21-5-3-2-4-17(21)13-33-23/h2-13H,14H2,1H3,(H,35,36)
InChIKeyJVZPJMKPLBZLRC-UHFFFAOYSA-N
XLogP6.55
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.49
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
CID 73438328
4-[(1-bromo-4,5-dimethylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
CID 150487336
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
N-(4-cyclopropylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 141343328
4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 118234690
4-[(4-methylisoquinolin-3-yl)-[[4-(3,3,4,4,4-pentafluoro-2-hydroxybutan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937495
4-[(6-fluoro-3-methylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 67953944
4-[(4-methylisoquinolin-3-yl)-[[4-[[1-(trifluoromethyl)cyclopropyl]methyl]phenyl]methyl]sulfamoyl]benzoic acid
CID 91937511
2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid
CID 134354498
sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
CID 91937551
methyl 4-[(3,8-dimethylimidazo[1,2-a]pyridin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
CID 67966857

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid (CID 131709581) is 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid is Cc1cc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid?
The InChIKey is JVZPJMKPLBZLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N2O5S/c1-15-12-19(10-11-20(15)24(35)36)40(37,38)34(14-16-6-8-18(9-7-16)39-26(30,31)32)23-22(25(27,28)29)21-5-3-2-4-17(21)13-33-23/h2-13H,14H2,1H3,(H,35,36).
What are the key properties of 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid?
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid has a molecular weight of 584.49 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 131709581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).