1-methylsulfonylpiperazin-4-ium chloride

C5H13ClN2O2S — CID 68731830

IUPAC1-methylsulfonylpiperazin-4-ium chloride
SMILESCS(=O)(=O)N1CC[NH2+]CC1.[Cl-]
InChIInChI=1S/C5H12N2O2S.ClH/c1-10(8,9)7-4-2-6-3-5-7;/h6H,2-5H2,1H3;1H
InChIKeyMWIYRLXMLHRLDT-UHFFFAOYSA-N
MW200.69 g/mol
LogP-5.17
Rot. Bonds1

About 1-methylsulfonylpiperazin-4-ium chloride

1-methylsulfonylpiperazin-4-ium chloride (PubChem CID 68731830) has the molecular formula C5H13ClN2O2S and a molecular weight of 200.69 g/mol. Its IUPAC name is 1-methylsulfonylpiperazin-4-ium chloride.

Molecular Properties

Compound Name1-methylsulfonylpiperazin-4-ium chloride
PubChem CID68731830
Molecular FormulaC5H13ClN2O2S
Molecular Weight200.69 g/mol
Exact Mass200.04
IUPAC Name1-methylsulfonylpiperazin-4-ium chloride
SMILESCS(=O)(=O)N1CC[NH2+]CC1.[Cl-]
InChIInChI=1S/C5H12N2O2S.ClH/c1-10(8,9)7-4-2-6-3-5-7;/h6H,2-5H2,1H3;1H
InChIKeyMWIYRLXMLHRLDT-UHFFFAOYSA-N
XLogP-5.17
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 5-5.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonylpiperazin-4-ium chloride?
The IUPAC name of 1-methylsulfonylpiperazin-4-ium chloride (CID 68731830) is 1-methylsulfonylpiperazin-4-ium chloride.
What is the SMILES notation for 1-methylsulfonylpiperazin-4-ium chloride?
The canonical SMILES for 1-methylsulfonylpiperazin-4-ium chloride is CS(=O)(=O)N1CC[NH2+]CC1.[Cl-].
What is the InChIKey of 1-methylsulfonylpiperazin-4-ium chloride?
The InChIKey is MWIYRLXMLHRLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S.ClH/c1-10(8,9)7-4-2-6-3-5-7;/h6H,2-5H2,1H3;1H.
What are the key properties of 1-methylsulfonylpiperazin-4-ium chloride?
1-methylsulfonylpiperazin-4-ium chloride has a molecular weight of 200.69 g/mol, XLogP of -5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonylpiperazin-4-ium chloride is sourced from PubChem (CID 68731830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).