3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid

C12H20N2O6S2 — CID 88650099

IUPAC3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN(CCCS(=O)(=O)O)Nc1ccccc1
InChIInChI=1S/C12H20N2O6S2/c15-21(16,17)10-4-8-14(9-5-11-22(18,19)20)13-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,15,16,17)(H,18,19,20)
InChIKeyYNRCCKHAFXZRBI-UHFFFAOYSA-N
MW352.43 g/mol
LogP0.87
Rot. Bonds10

About 3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid

3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid (PubChem CID 88650099) has the molecular formula C12H20N2O6S2 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid
PubChem CID88650099
Molecular FormulaC12H20N2O6S2
Molecular Weight352.43 g/mol
Exact Mass352.08
IUPAC Name3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCN(CCCS(=O)(=O)O)Nc1ccccc1
InChIInChI=1S/C12H20N2O6S2/c15-21(16,17)10-4-8-14(9-5-11-22(18,19)20)13-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,15,16,17)(H,18,19,20)
InChIKeyYNRCCKHAFXZRBI-UHFFFAOYSA-N
XLogP0.87
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[anilino(3-sulfopropyl)amino]propane-1-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 3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid (CID 88650099) is 3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid is O=S(=O)(O)CCCN(CCCS(=O)(=O)O)Nc1ccccc1.
What is the InChIKey of 3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid?
The InChIKey is YNRCCKHAFXZRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S2/c15-21(16,17)10-4-8-14(9-5-11-22(18,19)20)13-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,15,16,17)(H,18,19,20).
What are the key properties of 3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid?
3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid has a molecular weight of 352.43 g/mol, XLogP of 0.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 88650099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).