3-bromo-N-(2,6-dimethylphenyl)benzene-1-sulfonamide

• ChemBase ID: 301496
• Molecular Formular: C14H14BrNO2S
• Molecular Mass: 340.23546
• Monoisotopic Mass: 338.99286169
• SMILES: Cc1cccc(c1NS(=O)(=O)c1cccc(c1)Br)C
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C14H14BrNO2S/c1-10-5-3-6-11(2)14(10)16-19(17,18)13-8-4-7-12(15)9-13/h3-9,16H,1-2H3
• InChIKey: HJILQMNWGAAWMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(2,6-dimethylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-(2,6-dimethylphenyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-(2,6-dimethylphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD07957640

CALCULATED PROPERTIES

• Acid pKa: 7.849997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.254792
• LogD (pH = 7.4): 4.141853
• Log P: 4.2565064
• Molar Refractivity: 80.5954 cm^3
• Polarizability: 31.482372 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%