3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid

C8H16N2O4S — CID 28710095

IUPAC3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCN1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C8H16N2O4S/c1-9-3-5-10(6-4-9)15(13,14)7-2-8(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyPXOGEJORDJLUHC-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.96
Rot. Bonds4

About 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid

3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 28710095) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID28710095
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCN1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C8H16N2O4S/c1-9-3-5-10(6-4-9)15(13,14)7-2-8(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyPXOGEJORDJLUHC-UHFFFAOYSA-N
XLogP-0.96
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid (CID 28710095) is 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid is CN1CCN(S(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is PXOGEJORDJLUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-9-3-5-10(6-4-9)15(13,14)7-2-8(11)12/h2-7H2,1H3,(H,11,12).
What are the key properties of 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid?
3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 236.29 g/mol, XLogP of -0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 28710095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).