4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide

C13H13BrN2O2S2 — CID 2059858

IUPAC4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCSc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O2S2/c14-11-4-6-12(7-5-11)20(17,18)16-9-10-19-13-3-1-2-8-15-13/h1-8,16H,9-10H2
InChIKeyJHUPMHNHEHMCQG-UHFFFAOYSA-N
MW373.30 g/mol
LogP2.91
Rot. Bonds6

About 4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide

4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide (PubChem CID 2059858) has the molecular formula C13H13BrN2O2S2 and a molecular weight of 373.30 g/mol. Its IUPAC name is 4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide
PubChem CID2059858
Molecular FormulaC13H13BrN2O2S2
Molecular Weight373.30 g/mol
Exact Mass371.96
IUPAC Name4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCSc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O2S2/c14-11-4-6-12(7-5-11)20(17,18)16-9-10-19-13-3-1-2-8-15-13/h1-8,16H,9-10H2
InChIKeyJHUPMHNHEHMCQG-UHFFFAOYSA-N
XLogP2.91
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide 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-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide (CID 2059858) is 4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide is O=S(=O)(NCCSc1ccccn1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide?
The InChIKey is JHUPMHNHEHMCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S2/c14-11-4-6-12(7-5-11)20(17,18)16-9-10-19-13-3-1-2-8-15-13/h1-8,16H,9-10H2.
What are the key properties of 4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide?
4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide has a molecular weight of 373.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-pyridin-2-ylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 2059858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).