4-methylpiperazine-1-sulfonic acid

C5H12N2O3S — CID 14799127

IUPAC4-methylpiperazine-1-sulfonic acid
SMILESCN1CCN(S(=O)(=O)O)CC1
InChIInChI=1S/C5H12N2O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H2,1H3,(H,8,9,10)
InChIKeyGQPIVVPQPRWBML-UHFFFAOYSA-N
MW180.23 g/mol
LogP-0.96
Rot. Bonds1

About 4-methylpiperazine-1-sulfonic acid

4-methylpiperazine-1-sulfonic acid (PubChem CID 14799127) has the molecular formula C5H12N2O3S and a molecular weight of 180.23 g/mol. Its IUPAC name is 4-methylpiperazine-1-sulfonic acid.

Molecular Properties

Compound Name4-methylpiperazine-1-sulfonic acid
PubChem CID14799127
Molecular FormulaC5H12N2O3S
Molecular Weight180.23 g/mol
Exact Mass180.06
IUPAC Name4-methylpiperazine-1-sulfonic acid
SMILESCN1CCN(S(=O)(=O)O)CC1
InChIInChI=1S/C5H12N2O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H2,1H3,(H,8,9,10)
InChIKeyGQPIVVPQPRWBML-UHFFFAOYSA-N
XLogP-0.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylpiperazine-1-sulfonic acid?
The IUPAC name of 4-methylpiperazine-1-sulfonic acid (CID 14799127) is 4-methylpiperazine-1-sulfonic acid.
What is the SMILES notation for 4-methylpiperazine-1-sulfonic acid?
The canonical SMILES for 4-methylpiperazine-1-sulfonic acid is CN1CCN(S(=O)(=O)O)CC1.
What is the InChIKey of 4-methylpiperazine-1-sulfonic acid?
The InChIKey is GQPIVVPQPRWBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H2,1H3,(H,8,9,10).
What are the key properties of 4-methylpiperazine-1-sulfonic acid?
4-methylpiperazine-1-sulfonic acid has a molecular weight of 180.23 g/mol, XLogP of -0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpiperazine-1-sulfonic acid is sourced from PubChem (CID 14799127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).