2-bromo-4,5-dimethoxy-N-methylbenzene-1-sulfonamide

• ChemBase ID: 252476
• Molecular Formular: C9H12BrNO4S
• Molecular Mass: 310.16488
• Monoisotopic Mass: 308.96704087
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)OC)OC)NC
• Canonical SMILES: COc1cc(c(cc1OC)Br)S(=O)(=O)NC
• InChI: InChI=1S/C9H12BrNO4S/c1-11-16(12,13)9-5-8(15-3)7(14-2)4-6(9)10/h4-5,11H,1-3H3
• InChIKey: DDLOQCYMDABSIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-dimethoxy-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-4,5-dimethoxy-N-methylbenzenesulfonamide
• Synonyms: 2-bromo-4,5-dimethoxy-N-methylbenzenesulfonamide

Database IDs

• MDL Number: MFCD08444342
• PubChem SID: 164308386
• PubChem CID: 9186307

CALCULATED PROPERTIES

• Acid pKa: 9.253046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2562948
• LogD (pH = 7.4): 1.2510076
• Log P: 1.2563628
• Molar Refractivity: 63.6618 cm^3
• Polarizability: 25.517418 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%