3-bromo-N-(4-ethylphenyl)benzene-1-sulfonamide

• ChemBase ID: 301592
• Molecular Formular: C14H14BrNO2S
• Molecular Mass: 340.23546
• Monoisotopic Mass: 338.99286169
• SMILES: CCc1ccc(cc1)NS(=O)(=O)c1cccc(c1)Br
• Canonical SMILES: CCc1ccc(cc1)NS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C14H14BrNO2S/c1-2-11-6-8-13(9-7-11)16-19(17,18)14-5-3-4-12(15)10-14/h3-10,16H,2H2,1H3
• InChIKey: QLDNEDCOUPRBGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(4-ethylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-(4-ethylphenyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-(4-ethylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD12567199

CALCULATED PROPERTIES

• Acid pKa: 7.87495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1860347
• LogD (pH = 7.4): 4.0784535
• Log P: 4.1876535
• Molar Refractivity: 80.1552 cm^3
• Polarizability: 31.553123 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%