2-bromo-N-ethyl-N-methylbenzene-1-sulfonamide

• ChemBase ID: 796930
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: c1(c(cccc1)Br)S(=O)(=O)N(C)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccccc1Br)C
• InChI: InChI=1S/C9H12BrNO2S/c1-3-11(2)14(12,13)9-7-5-4-6-8(9)10/h4-7H,3H2,1-2H3
• InChIKey: WHEJQAOSOOTARQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-ethyl-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-ethyl-N-methylbenzenesulfonamide
• Synonyms: 2-BroMo-N-ethyl-N-MethylbenzenesulfonaMide

Database IDs

• CAS Number: 688798-62-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1521893
• LogD (pH = 7.4): 2.1521893
• Log P: 2.1521893
• Molar Refractivity: 60.3807 cm^3
• Polarizability: 24.001148 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%