2-bromo-N-(4-butylphenyl)benzene-1-sulfonamide

• ChemBase ID: 301655
• Molecular Formular: C16H18BrNO2S
• Molecular Mass: 368.28862
• Monoisotopic Mass: 367.02416182
• SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccccc1Br
• Canonical SMILES: CCCCc1ccc(cc1)NS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C16H18BrNO2S/c1-2-3-6-13-9-11-14(12-10-13)18-21(19,20)16-8-5-4-7-15(16)17/h4-5,7-12,18H,2-3,6H2,1H3
• InChIKey: NBFILQLSBYZEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-butylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-(4-butylphenyl)benzenesulfonamide
• Synonyms: 2-Bromo-N-(4-n-butylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD22989014

CALCULATED PROPERTIES

• Acid pKa: 7.377997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0717325
• LogD (pH = 7.4): 4.813825
• Log P: 5.0767913
• Molar Refractivity: 89.3572 cm^3
• Polarizability: 35.212177 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

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%