3-bromo-N-(5-chloro-2-methylphenyl)benzene-1-sulfonamide

• ChemBase ID: 301511
• Molecular Formular: C13H11BrClNO2S
• Molecular Mass: 360.65394
• Monoisotopic Mass: 358.93823928
• SMILES: Cc1ccc(cc1NS(=O)(=O)c1cccc(c1)Br)Cl
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)c1cccc(c1)Br)C
• InChI: InChI=1S/C13H11BrClNO2S/c1-9-5-6-11(15)8-13(9)16-19(17,18)12-4-2-3-10(14)7-12/h2-8,16H,1H3
• InChIKey: SAZMSIGWHWNHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(5-chloro-2-methylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-(5-chloro-2-methylphenyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-(5-chloro-2-methylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07268259

CALCULATED PROPERTIES

• Acid pKa: 7.6752834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.344569
• LogD (pH = 7.4): 4.1877975
• Log P: 4.34713
• Molar Refractivity: 80.359 cm^3
• Polarizability: 31.67542 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• 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%