3-bromo-N-ethyl-5-methylbenzene-1-sulfonamide

• ChemBase ID: 75821
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: O=S(=O)(c1cc(cc(c1)Br)C)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cc(C)cc(c1)Br
• InChI: InChI=1S/C9H12BrNO2S/c1-3-11-14(12,13)9-5-7(2)4-8(10)6-9/h4-6,11H,3H2,1-2H3
• InChIKey: DMARLJQSKFGCTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-ethyl-5-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-ethyl-5-methylbenzenesulfonamide
• Synonyms: 3-Bromo-N-ethyl-5-methylbenzenesulphonamide; 3-Bromo-N-ethyl-5-methylbenzenesulfonamide

Database IDs

• CAS Number: 951885-52-2
• MDL Number: MFCD09801020
• PubChem SID: 162040739
• PubChem CID: 26370228

CALCULATED PROPERTIES

• Acid pKa: 9.559272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.441901
• LogD (pH = 7.4): 2.4392784
• Log P: 2.4419346
• Molar Refractivity: 60.5252 cm^3
• Polarizability: 23.92647 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%