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

• ChemBase ID: 269544
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: S(=O)(=O)(c1cc(c(cc1)Br)C)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C8H10BrNO2S/c1-6-5-7(3-4-8(6)9)13(11,12)10-2/h3-5,10H,1-2H3
• InChIKey: VKXILHHKRMMVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,3-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N,3-dimethylbenzenesulfonamide
• Synonyms: 4-bromo-N,3-dimethylbenzene-1-sulfonamide; 4-Bromo-N,3-dimethylbenzenesulfonamide

Database IDs

• CAS Number: 923148-87-2
• MDL Number: MFCD08868519
• PubChem SID: 164325454
• PubChem CID: 8468070

CALCULATED PROPERTIES

• Acid pKa: 9.679519
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0851011
• LogD (pH = 7.4): 2.083111
• Log P: 2.0851266
• Molar Refractivity: 55.7766 cm^3
• Polarizability: 22.118603 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.585

Product Information

• Purity: 95%; 95+%