2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine

C17H22ClN5O2S — CID 59106452

IUPAC2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine
SMILESCC1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCCC1
InChIInChI=1S/C17H22ClN5O2S/c1-17(7-3-2-4-8-17)23-26(24,25)11-5-6-12-13(9-11)15(22-16(19)20)21-10-14(12)18/h5-6,9-10,23H,2-4,7-8H2,1H3,(H4,19,20,21,22)
InChIKeyOCZINFQAEYSMSL-UHFFFAOYSA-N
MW395.92 g/mol
LogP2.79
Rot. Bonds4

About 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine

2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine (PubChem CID 59106452) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine
PubChem CID59106452
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Name2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine
SMILESCC1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCCC1
InChIInChI=1S/C17H22ClN5O2S/c1-17(7-3-2-4-8-17)23-26(24,25)11-5-6-12-13(9-11)15(22-16(19)20)21-10-14(12)18/h5-6,9-10,23H,2-4,7-8H2,1H3,(H4,19,20,21,22)
InChIKeyOCZINFQAEYSMSL-UHFFFAOYSA-N
XLogP2.79
TPSA123.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine 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 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine (CID 59106452) is 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine is CC1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCCC1.
What is the InChIKey of 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine?
The InChIKey is OCZINFQAEYSMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-17(7-3-2-4-8-17)23-26(24,25)11-5-6-12-13(9-11)15(22-16(19)20)21-10-14(12)18/h5-6,9-10,23H,2-4,7-8H2,1H3,(H4,19,20,21,22).
What are the key properties of 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine?
2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine has a molecular weight of 395.92 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine is sourced from PubChem (CID 59106452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).