2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine

C19H26ClN5O2S — CID 59106399

IUPAC2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine
SMILESCCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C19H26ClN5O2S/c1-3-10-25(19(2)8-4-5-9-19)28(26,27)13-6-7-14-15(11-13)17(24-18(21)22)23-12-16(14)20/h6-7,11-12H,3-5,8-10H2,1-2H3,(H4,21,22,23,24)
InChIKeyHXMHMDKGTAUEOP-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.53
Rot. Bonds6

About 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine

2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine (PubChem CID 59106399) has the molecular formula C19H26ClN5O2S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine
PubChem CID59106399
Molecular FormulaC19H26ClN5O2S
Molecular Weight423.97 g/mol
Exact Mass423.15
IUPAC Name2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine
SMILESCCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C19H26ClN5O2S/c1-3-10-25(19(2)8-4-5-9-19)28(26,27)13-6-7-14-15(11-13)17(24-18(21)22)23-12-16(14)20/h6-7,11-12H,3-5,8-10H2,1-2H3,(H4,21,22,23,24)
InChIKeyHXMHMDKGTAUEOP-UHFFFAOYSA-N
XLogP3.53
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine (CID 59106399) is 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine is CCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.
What is the InChIKey of 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine?
The InChIKey is HXMHMDKGTAUEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2S/c1-3-10-25(19(2)8-4-5-9-19)28(26,27)13-6-7-14-15(11-13)17(24-18(21)22)23-12-16(14)20/h6-7,11-12H,3-5,8-10H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine?
2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine has a molecular weight of 423.97 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine is sourced from PubChem (CID 59106399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).