4-bromo-N-ethylbenzene-1-sulfonamide

• ChemBase ID: 89958
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: Brc1ccc(cc1)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H10BrNO2S/c1-2-10-13(11,12)8-5-3-7(9)4-6-8/h3-6,10H,2H2,1H3
• InChIKey: CEPUEFFXFOOTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-ethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-ethylbenzenesulfonamide
• Synonyms: N-ETHYL 4-BROMOBENZENESULFONAMIDE; 4-Bromo-N-ethylbenzenesulphonamide 98%

Database IDs

• CAS Number: 1984-25-4
• MDL Number: MFCD01215100
• PubChem SID: 162076813
• PubChem CID: 74803

CALCULATED PROPERTIES

• Acid pKa: 9.623953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9284843
• LogD (pH = 7.4): 1.9262234
• Log P: 1.9285133
• Molar Refractivity: 55.484 cm^3
• Polarizability: 22.186691 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%