4-(benzenesulfonyl)aniline

C12H11NO2S — CID 516666

IUPAC4-(benzenesulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C12H11NO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H,13H2
InChIKeyGDYFDXDATVPPDR-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.10
Rot. Bonds2

About 4-(benzenesulfonyl)aniline

4-(benzenesulfonyl)aniline (PubChem CID 516666) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 4-(benzenesulfonyl)aniline.

Molecular Properties

Compound Name4-(benzenesulfonyl)aniline
PubChem CID516666
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name4-(benzenesulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C12H11NO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H,13H2
InChIKeyGDYFDXDATVPPDR-UHFFFAOYSA-N
XLogP2.10
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(benzenesulfonyl)aniline 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-(benzenesulfonyl)aniline?
The IUPAC name of 4-(benzenesulfonyl)aniline (CID 516666) is 4-(benzenesulfonyl)aniline.
What is the SMILES notation for 4-(benzenesulfonyl)aniline?
The canonical SMILES for 4-(benzenesulfonyl)aniline is Nc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 4-(benzenesulfonyl)aniline?
The InChIKey is GDYFDXDATVPPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H,13H2.
What are the key properties of 4-(benzenesulfonyl)aniline?
4-(benzenesulfonyl)aniline has a molecular weight of 233.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)aniline is sourced from PubChem (CID 516666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).