3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid

C17H14N2O4S — CID 131962177

IUPAC3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
SMILESCc1c(NS(=O)(=O)c2cccc3cnccc23)cccc1C(=O)O
InChIInChI=1S/C17H14N2O4S/c1-11-13(17(20)21)5-3-6-15(11)19-24(22,23)16-7-2-4-12-10-18-9-8-14(12)16/h2-10,19H,1H3,(H,20,21)
InChIKeyQMIJKNNSXXDNSU-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.04
Rot. Bonds4

About 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid

3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid (PubChem CID 131962177) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
PubChem CID131962177
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid
SMILESCc1c(NS(=O)(=O)c2cccc3cnccc23)cccc1C(=O)O
InChIInChI=1S/C17H14N2O4S/c1-11-13(17(20)21)5-3-6-15(11)19-24(22,23)16-7-2-4-12-10-18-9-8-14(12)16/h2-10,19H,1H3,(H,20,21)
InChIKeyQMIJKNNSXXDNSU-UHFFFAOYSA-N
XLogP3.04
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic 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

2-hydroxy-N-isoquinolin-5-ylbenzenesulfonamide
CID 81235485
2-methyl-3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzoic acid
CID 61275775
2-methyl-3-(pyridin-3-ylsulfamoyl)benzoic acid
CID 63742304
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(4-methyl-3-pyridinyl)naphthalene-1-sulfonamide
CID 115685376
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
3-[(2,4-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
CID 166178665
N-(2-methylphenyl)isoquinoline-8-sulfonamide
CID 167968996
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
N-isoquinolin-5-yl-5-methyl-1H-pyrazole-4-sulfonamide
CID 60911353
N-(4-tert-butyl-2-chlorophenyl)isoquinoline-5-sulfonamide
CID 3817645
N-[2-[[(E)-3-phenylprop-2-enyl]amino]phenyl]isoquinoline-5-sulfonamide
CID 15678683

Frequently Asked Questions

What is the IUPAC name of 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid (CID 131962177) is 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid is Cc1c(NS(=O)(=O)c2cccc3cnccc23)cccc1C(=O)O.
What is the InChIKey of 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid?
The InChIKey is QMIJKNNSXXDNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-11-13(17(20)21)5-3-6-15(11)19-24(22,23)16-7-2-4-12-10-18-9-8-14(12)16/h2-10,19H,1H3,(H,20,21).
What are the key properties of 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid?
3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid has a molecular weight of 342.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isoquinolin-5-ylsulfonylamino)-2-methylbenzoic acid is sourced from PubChem (CID 131962177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).