3-bromo-N,4-dimethylbenzene-1-sulfonamide

• ChemBase ID: 75552
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: Brc1c(ccc(c1)S(=O)(=O)NC)C
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)Br)C
• InChI: InChI=1S/C8H10BrNO2S/c1-6-3-4-7(5-8(6)9)13(11,12)10-2/h3-5,10H,1-2H3
• InChIKey: JZHJHHUAXBVHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,4-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N,4-dimethylbenzenesulfonamide
• Synonyms: N-Methyl 3-bromo-4-methylbenzenesulphonamide; 3-Bromo-N,4-dimethylbenzenesulphonamide 98%

Database IDs

• MDL Number: MFCD09475907
• PubChem SID: 162040470
• PubChem CID: 26369931

CALCULATED PROPERTIES

• Acid pKa: 9.7696495
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.085106
• LogD (pH = 7.4): 2.083488
• Log P: 2.0851266
• Molar Refractivity: 55.7766 cm^3
• Polarizability: 22.118847 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant