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

• ChemBase ID: 269543
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: S(=O)(=O)(c1cc(c(cc1)Br)C)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(c(c1)C)Br
• InChI: InChI=1S/C9H12BrNO2S/c1-3-11-14(12,13)8-4-5-9(10)7(2)6-8/h4-6,11H,3H2,1-2H3
• InChIKey: JIGXMQLKBPEGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11618328
• PubChem SID: 164325453
• PubChem CID: 43212850

CALCULATED PROPERTIES

• Acid pKa: 9.670086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4419086
• LogD (pH = 7.4): 2.439875
• Log P: 2.4419346
• Molar Refractivity: 60.5252 cm^3
• Polarizability: 23.927433 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.114

Product Information

• Purity: 95%