2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride

C15H19Cl2N5O3S — CID 70072006

IUPAC2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride
SMILESCl.NC(=NCl)Nc1cncc2cc(S(=O)(=O)N3CCCC3CO)ccc12
InChIInChI=1S/C15H18ClN5O3S.ClH/c16-20-15(17)19-14-8-18-7-10-6-12(3-4-13(10)14)25(23,24)21-5-1-2-11(21)9-22;/h3-4,6-8,11,22H,1-2,5,9H2,(H3,17,19,20);1H
InChIKeyZKUWVNZZPILUPQ-UHFFFAOYSA-N
MW420.32 g/mol
LogP1.68
Rot. Bonds4

About 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride

2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride (PubChem CID 70072006) has the molecular formula C15H19Cl2N5O3S and a molecular weight of 420.32 g/mol. Its IUPAC name is 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride
PubChem CID70072006
Molecular FormulaC15H19Cl2N5O3S
Molecular Weight420.32 g/mol
Exact Mass419.06
IUPAC Name2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride
SMILESCl.NC(=NCl)Nc1cncc2cc(S(=O)(=O)N3CCCC3CO)ccc12
InChIInChI=1S/C15H18ClN5O3S.ClH/c16-20-15(17)19-14-8-18-7-10-6-12(3-4-13(10)14)25(23,24)21-5-1-2-11(21)9-22;/h3-4,6-8,11,22H,1-2,5,9H2,(H3,17,19,20);1H
InChIKeyZKUWVNZZPILUPQ-UHFFFAOYSA-N
XLogP1.68
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride 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

(2R)-1-[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 70067610
(2R)-1-[4-[(N'-bromocarbamimidoyl)amino]isoquinolin-7-yl]sulfonylpyrrolidine-2-carboxylic acid;hydrochloride
CID 70068645
1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine
CID 70074759
[1-(4-hydrazinyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409771
[1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]methanol
CID 61409885
[(2S)-1-[(5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]methanol
CID 66260969
[1-(3-hydrazinyl-4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 82847679
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204
2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
[1-(2-chloropyrimidin-5-yl)sulfonylpyrrolidin-2-yl]methanol
CID 61409927
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260963
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride?
The IUPAC name of 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride (CID 70072006) is 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride.
What is the SMILES notation for 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride?
The canonical SMILES for 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride is Cl.NC(=NCl)Nc1cncc2cc(S(=O)(=O)N3CCCC3CO)ccc12.
What is the InChIKey of 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride?
The InChIKey is ZKUWVNZZPILUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O3S.ClH/c16-20-15(17)19-14-8-18-7-10-6-12(3-4-13(10)14)25(23,24)21-5-1-2-11(21)9-22;/h3-4,6-8,11,22H,1-2,5,9H2,(H3,17,19,20);1H.
What are the key properties of 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride?
2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride has a molecular weight of 420.32 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[7-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylisoquinolin-4-yl]guanidine;hydrochloride is sourced from PubChem (CID 70072006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).