2-(benzylamino)benzenesulfonic acid

C13H13NO3S — CID 21295232

IUPAC2-(benzylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1NCc1ccccc1
InChIInChI=1S/C13H13NO3S/c15-18(16,17)13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,15,16,17)
InChIKeyMPUUPHNZUMFOSI-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.55
Rot. Bonds4

About 2-(benzylamino)benzenesulfonic acid

2-(benzylamino)benzenesulfonic acid (PubChem CID 21295232) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 2-(benzylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2-(benzylamino)benzenesulfonic acid
PubChem CID21295232
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name2-(benzylamino)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1NCc1ccccc1
InChIInChI=1S/C13H13NO3S/c15-18(16,17)13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,15,16,17)
InChIKeyMPUUPHNZUMFOSI-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(benzylamino)benzenesulfonic 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 2-(benzylamino)benzenesulfonic acid?
The IUPAC name of 2-(benzylamino)benzenesulfonic acid (CID 21295232) is 2-(benzylamino)benzenesulfonic acid.
What is the SMILES notation for 2-(benzylamino)benzenesulfonic acid?
The canonical SMILES for 2-(benzylamino)benzenesulfonic acid is O=S(=O)(O)c1ccccc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)benzenesulfonic acid?
The InChIKey is MPUUPHNZUMFOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c15-18(16,17)13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,15,16,17).
What are the key properties of 2-(benzylamino)benzenesulfonic acid?
2-(benzylamino)benzenesulfonic acid has a molecular weight of 263.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)benzenesulfonic acid is sourced from PubChem (CID 21295232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).