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

C16H20ClN5O3S — CID 16658288

IUPAC2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(CO)CCCC3)cc12
InChIInChI=1S/C16H20ClN5O3S/c17-13-8-20-14(21-15(18)19)12-7-10(3-4-11(12)13)26(24,25)22-16(9-23)5-1-2-6-16/h3-4,7-8,22-23H,1-2,5-6,9H2,(H4,18,19,20,21)
InChIKeyNLAQBJIOBYDJOU-UHFFFAOYSA-N
MW397.89 g/mol
LogP1.38
Rot. Bonds5

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

2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine (PubChem CID 16658288) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine
PubChem CID16658288
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Name2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(CO)CCCC3)cc12
InChIInChI=1S/C16H20ClN5O3S/c17-13-8-20-14(21-15(18)19)12-7-10(3-4-11(12)13)26(24,25)22-16(9-23)5-1-2-6-16/h3-4,7-8,22-23H,1-2,5-6,9H2,(H4,18,19,20,21)
InChIKeyNLAQBJIOBYDJOU-UHFFFAOYSA-N
XLogP1.38
TPSA143.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine (CID 16658288) is 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(CO)CCCC3)cc12.
What is the InChIKey of 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine?
The InChIKey is NLAQBJIOBYDJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c17-13-8-20-14(21-15(18)19)12-7-10(3-4-11(12)13)26(24,25)22-16(9-23)5-1-2-6-16/h3-4,7-8,22-23H,1-2,5-6,9H2,(H4,18,19,20,21).
What are the key properties of 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine?
2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine has a molecular weight of 397.89 g/mol, XLogP of 1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine is sourced from PubChem (CID 16658288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).