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

C14H19Cl2N3O2S — CID 11957580

IUPAC5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
SMILESCC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1.Cl.Cl
InChIInChI=1S/C14H17N3O2S.2ClH/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;2*1H
InChIKeyYHYNDFTUZMEYNX-UHFFFAOYSA-N
MW364.30 g/mol
LogP2.06
Rot. Bonds2

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

5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride (PubChem CID 11957580) has the molecular formula C14H19Cl2N3O2S and a molecular weight of 364.30 g/mol. Its IUPAC name is 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride.

Molecular Properties

Compound Name5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
PubChem CID11957580
Molecular FormulaC14H19Cl2N3O2S
Molecular Weight364.30 g/mol
Exact Mass363.06
IUPAC Name5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride
SMILESCC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1.Cl.Cl
InChIInChI=1S/C14H17N3O2S.2ClH/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;2*1H
InChIKeyYHYNDFTUZMEYNX-UHFFFAOYSA-N
XLogP2.06
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.30
LogP ≤ 52.06
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;dihydrochloride?
The IUPAC name of 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride (CID 11957580) is 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride.
What is the SMILES notation for 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
The canonical SMILES for 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride is CC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1.Cl.Cl.
What is the InChIKey of 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
The InChIKey is YHYNDFTUZMEYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S.2ClH/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;2*1H.
What are the key properties of 5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride?
5-(3-methylpiperazin-1-yl)sulfonylisoquinoline;dihydrochloride has a molecular weight of 364.30 g/mol, XLogP of 2.06, 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;dihydrochloride is sourced from PubChem (CID 11957580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).