4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

C29H27F3N2O5S — CID 66547443

IUPAC4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCCOC(C)(c1ccc(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C29H27F3N2O5S/c1-4-39-28(3,29(30,31)32)23-13-9-20(10-14-23)18-34(26-19(2)25-8-6-5-7-22(25)17-33-26)40(37,38)24-15-11-21(12-16-24)27(35)36/h5-17H,4,18H2,1-3H3,(H,35,36)
InChIKeyBAYKRNPYZMXCFX-UHFFFAOYSA-N
MW572.61 g/mol
LogP6.45
Rot. Bonds9

About 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (PubChem CID 66547443) has the molecular formula C29H27F3N2O5S and a molecular weight of 572.61 g/mol. Its IUPAC name is 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
PubChem CID66547443
Molecular FormulaC29H27F3N2O5S
Molecular Weight572.61 g/mol
Exact Mass572.16
IUPAC Name4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCCOC(C)(c1ccc(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C29H27F3N2O5S/c1-4-39-28(3,29(30,31)32)23-13-9-20(10-14-23)18-34(26-19(2)25-8-6-5-7-22(25)17-33-26)40(37,38)24-15-11-21(12-16-24)27(35)36/h5-17H,4,18H2,1-3H3,(H,35,36)
InChIKeyBAYKRNPYZMXCFX-UHFFFAOYSA-N
XLogP6.45
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-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

Elismetrep
CID 66548125
4-{[(4-Tert-butylphenyl)methyl][3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl}benzoic acid
CID 49784028
4-(N-Benzyl-N-(3-methyl-5-(trifluoromethyl)pyridin-2-yl)sulfamoyl)benzoic acid
CID 49783548
4-{Benzyl[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]sulfamoyl}benzoic acid
CID 66601076
4-[[3-Chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 66548124
4-[[4-[Difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937525
Sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-(4-cyclopropylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937526
Sodium 4-[[3-chloro-4-[cyclopropyl(difluoro)methyl]phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
CID 91937548
4-({(4-Cyclopropylisoquinolin-3-yl)[4-(trifluoromethoxy) benzyl]amino}sulfonyl)-3-methylbenzoic acid
CID 118234669
4-[(4-Cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-fluorobenzoic acid
CID 131709587
Methyl 4-{[(phenylsulfonyl)(2-pyridinyl)amino]methyl}benzoate
CID 1352622
4-{Benzyl[5-(trifluoromethyl)pyridin-2-yl]sulfamoyl}benzoic acid
CID 66601095

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (CID 66547443) is 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is CCOC(C)(c1ccc(CN(c2ncc3ccccc3c2C)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is BAYKRNPYZMXCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O5S/c1-4-39-28(3,29(30,31)32)23-13-9-20(10-14-23)18-34(26-19(2)25-8-6-5-7-22(25)17-33-26)40(37,38)24-15-11-21(12-16-24)27(35)36/h5-17H,4,18H2,1-3H3,(H,35,36).
What are the key properties of 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 572.61 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 66547443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).