1-(5-methylpiperazin-2-yl)sulfonylisoquinoline

C14H17N3O2S — CID 54017418

IUPAC1-(5-methylpiperazin-2-yl)sulfonylisoquinoline
SMILESCC1CNC(S(=O)(=O)c2nccc3ccccc23)CN1
InChIInChI=1S/C14H17N3O2S/c1-10-8-17-13(9-16-10)20(18,19)14-12-5-3-2-4-11(12)6-7-15-14/h2-7,10,13,16-17H,8-9H2,1H3
InChIKeyKWOCVGQANQUIAA-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.92
Rot. Bonds2

About 1-(5-methylpiperazin-2-yl)sulfonylisoquinoline

1-(5-methylpiperazin-2-yl)sulfonylisoquinoline (PubChem CID 54017418) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(5-methylpiperazin-2-yl)sulfonylisoquinoline.

Molecular Properties

Compound Name1-(5-methylpiperazin-2-yl)sulfonylisoquinoline
PubChem CID54017418
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-(5-methylpiperazin-2-yl)sulfonylisoquinoline
SMILESCC1CNC(S(=O)(=O)c2nccc3ccccc23)CN1
InChIInChI=1S/C14H17N3O2S/c1-10-8-17-13(9-16-10)20(18,19)14-12-5-3-2-4-11(12)6-7-15-14/h2-7,10,13,16-17H,8-9H2,1H3
InChIKeyKWOCVGQANQUIAA-UHFFFAOYSA-N
XLogP0.92
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylpiperazin-2-yl)sulfonylisoquinoline?
The IUPAC name of 1-(5-methylpiperazin-2-yl)sulfonylisoquinoline (CID 54017418) is 1-(5-methylpiperazin-2-yl)sulfonylisoquinoline.
What is the SMILES notation for 1-(5-methylpiperazin-2-yl)sulfonylisoquinoline?
The canonical SMILES for 1-(5-methylpiperazin-2-yl)sulfonylisoquinoline is CC1CNC(S(=O)(=O)c2nccc3ccccc23)CN1.
What is the InChIKey of 1-(5-methylpiperazin-2-yl)sulfonylisoquinoline?
The InChIKey is KWOCVGQANQUIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-8-17-13(9-16-10)20(18,19)14-12-5-3-2-4-11(12)6-7-15-14/h2-7,10,13,16-17H,8-9H2,1H3.
What are the key properties of 1-(5-methylpiperazin-2-yl)sulfonylisoquinoline?
1-(5-methylpiperazin-2-yl)sulfonylisoquinoline has a molecular weight of 291.38 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylpiperazin-2-yl)sulfonylisoquinoline is sourced from PubChem (CID 54017418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).