4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

C29H26F2N2O4S — CID 91937525

IUPAC4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(C(F)(F)C3(C)CC3)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C29H26F2N2O4S/c1-19-25-6-4-3-5-22(25)17-32-26(19)33(38(36,37)24-13-9-21(10-14-24)27(34)35)18-20-7-11-23(12-8-20)29(30,31)28(2)15-16-28/h3-14,17H,15-16,18H2,1-2H3,(H,34,35)
InChIKeyQWPJQUWWYKOSCB-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.53
Rot. Bonds8

About 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (PubChem CID 91937525) has the molecular formula C29H26F2N2O4S and a molecular weight of 536.60 g/mol. Its IUPAC name is 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
PubChem CID91937525
Molecular FormulaC29H26F2N2O4S
Molecular Weight536.60 g/mol
Exact Mass536.16
IUPAC Name4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(C(F)(F)C3(C)CC3)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C29H26F2N2O4S/c1-19-25-6-4-3-5-22(25)17-32-26(19)33(38(36,37)24-13-9-21(10-14-24)27(34)35)18-20-7-11-23(12-8-20)29(30,31)28(2)15-16-28/h3-14,17H,15-16,18H2,1-2H3,(H,34,35)
InChIKeyQWPJQUWWYKOSCB-UHFFFAOYSA-N
XLogP6.53
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (CID 91937525) is 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(C(F)(F)C3(C)CC3)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12.
What is the InChIKey of 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is QWPJQUWWYKOSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O4S/c1-19-25-6-4-3-5-22(25)17-32-26(19)33(38(36,37)24-13-9-21(10-14-24)27(34)35)18-20-7-11-23(12-8-20)29(30,31)28(2)15-16-28/h3-14,17H,15-16,18H2,1-2H3,(H,34,35).
What are the key properties of 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 536.60 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[difluoro-(1-methylcyclopropyl)methyl]phenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 91937525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).