3-bromo-N-ethyl-4-methylbenzene-1-sulfonamide

• ChemBase ID: 810444
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: c1(cc(c(cc1)C)Br)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(c(c1)Br)C
• InChI: InChI=1S/C9H12BrNO2S/c1-3-11-14(12,13)8-5-4-7(2)9(10)6-8/h4-6,11H,3H2,1-2H3
• InChIKey: XHGFQYXLKWCUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-ethyl-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-ethyl-4-methylbenzenesulfonamide
• Synonyms: N-ETHYL 3-BROMO-4-METHYLBENZENESULFONAMIDE

Database IDs

• CAS Number: 850429-65-1

CALCULATED PROPERTIES

• Acid pKa: 9.760248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4419136
• LogD (pH = 7.4): 2.4402602
• Log P: 2.4419346
• Molar Refractivity: 60.5252 cm^3
• Polarizability: 23.927681 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%