3-bromo-N-[(3,4-dichlorophenyl)methyl]benzene-1-sulfonamide

• ChemBase ID: 301217
• Molecular Formular: C13H10BrCl2NO2S
• Molecular Mass: 395.099
• Monoisotopic Mass: 392.89926693
• SMILES: c1cc(cc(c1)Br)S(=O)(=O)NCc1ccc(c(c1)Cl)Cl
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H10BrCl2NO2S/c14-10-2-1-3-11(7-10)20(18,19)17-8-9-4-5-12(15)13(16)6-9/h1-7,17H,8H2
• InChIKey: HDHCTDLNHNKIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-[(3,4-dichlorophenyl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-[(3,4-dichlorophenyl)methyl]benzenesulfonamide
• Synonyms: 3-Bromo-N-(3,4-dichlorobenzyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD22683107

CALCULATED PROPERTIES

• Acid pKa: 9.503232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5042295
• LogD (pH = 7.4): 4.5012474
• Log P: 4.5042677
• Molar Refractivity: 84.9576 cm^3
• Polarizability: 33.7402 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%