1-chloro-5-piperazin-1-ylsulfonylisoquinoline

C13H14ClN3O2S — CID 22393159

IUPAC1-chloro-5-piperazin-1-ylsulfonylisoquinoline
SMILESO=S(=O)(c1cccc2c(Cl)nccc12)N1CCNCC1
InChIInChI=1S/C13H14ClN3O2S/c14-13-11-2-1-3-12(10(11)4-5-16-13)20(18,19)17-8-6-15-7-9-17/h1-5,15H,6-9H2
InChIKeyYRLLHVOVPATUBK-UHFFFAOYSA-N
MW311.79 g/mol
LogP1.48
Rot. Bonds2

About 1-chloro-5-piperazin-1-ylsulfonylisoquinoline

1-chloro-5-piperazin-1-ylsulfonylisoquinoline (PubChem CID 22393159) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 1-chloro-5-piperazin-1-ylsulfonylisoquinoline.

Molecular Properties

Compound Name1-chloro-5-piperazin-1-ylsulfonylisoquinoline
PubChem CID22393159
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name1-chloro-5-piperazin-1-ylsulfonylisoquinoline
SMILESO=S(=O)(c1cccc2c(Cl)nccc12)N1CCNCC1
InChIInChI=1S/C13H14ClN3O2S/c14-13-11-2-1-3-12(10(11)4-5-16-13)20(18,19)17-8-6-15-7-9-17/h1-5,15H,6-9H2
InChIKeyYRLLHVOVPATUBK-UHFFFAOYSA-N
XLogP1.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-chloro-5-piperazin-1-ylsulfonylisoquinoline 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 1-chloro-5-piperazin-1-ylsulfonylisoquinoline?
The IUPAC name of 1-chloro-5-piperazin-1-ylsulfonylisoquinoline (CID 22393159) is 1-chloro-5-piperazin-1-ylsulfonylisoquinoline.
What is the SMILES notation for 1-chloro-5-piperazin-1-ylsulfonylisoquinoline?
The canonical SMILES for 1-chloro-5-piperazin-1-ylsulfonylisoquinoline is O=S(=O)(c1cccc2c(Cl)nccc12)N1CCNCC1.
What is the InChIKey of 1-chloro-5-piperazin-1-ylsulfonylisoquinoline?
The InChIKey is YRLLHVOVPATUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-13-11-2-1-3-12(10(11)4-5-16-13)20(18,19)17-8-6-15-7-9-17/h1-5,15H,6-9H2.
What are the key properties of 1-chloro-5-piperazin-1-ylsulfonylisoquinoline?
1-chloro-5-piperazin-1-ylsulfonylisoquinoline has a molecular weight of 311.79 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-piperazin-1-ylsulfonylisoquinoline is sourced from PubChem (CID 22393159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).