8-chloro-5-piperazin-1-ylsulfonylisoquinoline

C13H14ClN3O2S — CID 3653475

IUPAC8-chloro-5-piperazin-1-ylsulfonylisoquinoline
SMILESO=S(=O)(c1ccc(Cl)c2cnccc12)N1CCNCC1
InChIInChI=1S/C13H14ClN3O2S/c14-12-1-2-13(10-3-4-16-9-11(10)12)20(18,19)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
InChIKeyDIVCZQBJKQHGPC-UHFFFAOYSA-N
MW311.79 g/mol
LogP1.48
Rot. Bonds2

About 8-chloro-5-piperazin-1-ylsulfonylisoquinoline

8-chloro-5-piperazin-1-ylsulfonylisoquinoline (PubChem CID 3653475) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 8-chloro-5-piperazin-1-ylsulfonylisoquinoline.

Molecular Properties

Compound Name8-chloro-5-piperazin-1-ylsulfonylisoquinoline
PubChem CID3653475
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name8-chloro-5-piperazin-1-ylsulfonylisoquinoline
SMILESO=S(=O)(c1ccc(Cl)c2cnccc12)N1CCNCC1
InChIInChI=1S/C13H14ClN3O2S/c14-12-1-2-13(10-3-4-16-9-11(10)12)20(18,19)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
InChIKeyDIVCZQBJKQHGPC-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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-piperazin-1-ylsulfonylisoquinoline?
The IUPAC name of 8-chloro-5-piperazin-1-ylsulfonylisoquinoline (CID 3653475) is 8-chloro-5-piperazin-1-ylsulfonylisoquinoline.
What is the SMILES notation for 8-chloro-5-piperazin-1-ylsulfonylisoquinoline?
The canonical SMILES for 8-chloro-5-piperazin-1-ylsulfonylisoquinoline is O=S(=O)(c1ccc(Cl)c2cnccc12)N1CCNCC1.
What is the InChIKey of 8-chloro-5-piperazin-1-ylsulfonylisoquinoline?
The InChIKey is DIVCZQBJKQHGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c14-12-1-2-13(10-3-4-16-9-11(10)12)20(18,19)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2.
What are the key properties of 8-chloro-5-piperazin-1-ylsulfonylisoquinoline?
8-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 8-chloro-5-piperazin-1-ylsulfonylisoquinoline is sourced from PubChem (CID 3653475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).