4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid

C10H15N3O3S — CID 102538690

IUPAC4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid
SMILESCN1CCN(c2ccncc2S(=O)(=O)O)CC1
InChIInChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)9-2-3-11-8-10(9)17(14,15)16/h2-3,8H,4-7H2,1H3,(H,14,15,16)
InChIKeyDNFUEJVJLCENRE-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.08
Rot. Bonds2

About 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid

4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid (PubChem CID 102538690) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid
PubChem CID102538690
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid
SMILESCN1CCN(c2ccncc2S(=O)(=O)O)CC1
InChIInChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)9-2-3-11-8-10(9)17(14,15)16/h2-3,8H,4-7H2,1H3,(H,14,15,16)
InChIKeyDNFUEJVJLCENRE-UHFFFAOYSA-N
XLogP0.08
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic 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 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid (CID 102538690) is 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid is CN1CCN(c2ccncc2S(=O)(=O)O)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid?
The InChIKey is DNFUEJVJLCENRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-12-4-6-13(7-5-12)9-2-3-11-8-10(9)17(14,15)16/h2-3,8H,4-7H2,1H3,(H,14,15,16).
What are the key properties of 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid?
4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid has a molecular weight of 257.31 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid is sourced from PubChem (CID 102538690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).