5-(3-methylpiperazin-1-yl)sulfonylisoquinoline

C14H17N3O2S — CID 1352

IUPAC5-(3-methylpiperazin-1-yl)sulfonylisoquinoline
SMILESCC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1
InChIInChI=1S/C14H17N3O2S/c1-11-10-17(8-7-16-11)20(18,19)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3
InChIKeyQGSCXAWTTISKLF-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.22
Rot. Bonds2

About 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline

5-(3-methylpiperazin-1-yl)sulfonylisoquinoline (PubChem CID 1352) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline.

Molecular Properties

Compound Name5-(3-methylpiperazin-1-yl)sulfonylisoquinoline
PubChem CID1352
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name5-(3-methylpiperazin-1-yl)sulfonylisoquinoline
SMILESCC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1
InChIInChI=1S/C14H17N3O2S/c1-11-10-17(8-7-16-11)20(18,19)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3
InChIKeyQGSCXAWTTISKLF-UHFFFAOYSA-N
XLogP1.22
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline?
The IUPAC name of 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline (CID 1352) is 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline.
What is the SMILES notation for 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline?
The canonical SMILES for 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline is CC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1.
What is the InChIKey of 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline?
The InChIKey is QGSCXAWTTISKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-11-10-17(8-7-16-11)20(18,19)14-4-2-3-12-9-15-6-5-13(12)14/h2-6,9,11,16H,7-8,10H2,1H3.
What are the key properties of 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline?
5-(3-methylpiperazin-1-yl)sulfonylisoquinoline has a molecular weight of 291.38 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline is sourced from PubChem (CID 1352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).