8-piperazin-1-ylsulfonylisoquinoline

C13H15N3O2S — CID 86157701

IUPAC8-piperazin-1-ylsulfonylisoquinoline
SMILESO=S(=O)(c1cccc2ccncc12)N1CCNCC1
InChIInChI=1S/C13H15N3O2S/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-4-5-15-10-12(11)13/h1-5,10,14H,6-9H2
InChIKeyAQXBPQQJLXZFST-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.83
Rot. Bonds2

About 8-piperazin-1-ylsulfonylisoquinoline

8-piperazin-1-ylsulfonylisoquinoline (PubChem CID 86157701) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 8-piperazin-1-ylsulfonylisoquinoline.

Molecular Properties

Compound Name8-piperazin-1-ylsulfonylisoquinoline
PubChem CID86157701
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name8-piperazin-1-ylsulfonylisoquinoline
SMILESO=S(=O)(c1cccc2ccncc12)N1CCNCC1
InChIInChI=1S/C13H15N3O2S/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-4-5-15-10-12(11)13/h1-5,10,14H,6-9H2
InChIKeyAQXBPQQJLXZFST-UHFFFAOYSA-N
XLogP0.83
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-piperazin-1-ylsulfonylisoquinoline?
The IUPAC name of 8-piperazin-1-ylsulfonylisoquinoline (CID 86157701) is 8-piperazin-1-ylsulfonylisoquinoline.
What is the SMILES notation for 8-piperazin-1-ylsulfonylisoquinoline?
The canonical SMILES for 8-piperazin-1-ylsulfonylisoquinoline is O=S(=O)(c1cccc2ccncc12)N1CCNCC1.
What is the InChIKey of 8-piperazin-1-ylsulfonylisoquinoline?
The InChIKey is AQXBPQQJLXZFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-4-5-15-10-12(11)13/h1-5,10,14H,6-9H2.
What are the key properties of 8-piperazin-1-ylsulfonylisoquinoline?
8-piperazin-1-ylsulfonylisoquinoline has a molecular weight of 277.35 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-piperazin-1-ylsulfonylisoquinoline is sourced from PubChem (CID 86157701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).