4-bromo-N-cyclohexylbenzene-1-sulfonamide

• ChemBase ID: 89972
• Molecular Formular: C12H16BrNO2S
• Molecular Mass: 318.22994
• Monoisotopic Mass: 317.00851176
• SMILES: Brc1ccc(cc1)S(=O)(=O)NC1CCCCC1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C12H16BrNO2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h6-9,11,14H,1-5H2
• InChIKey: XATZMSCJHBJRTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-cyclohexylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N-cyclohexylbenzenesulfonamide
• Synonyms: 4-BROMO-N-CYCLOHEXYLBENZENESULPHONAMIDE; 4-Bromo-N-cyclohexylbenzenesulphonamide 98%

Database IDs

• CAS Number: 7454-76-4
• MDL Number: MFCD00450584
• PubChem SID: 162076827
• PubChem CID: 789094

CALCULATED PROPERTIES

• Acid pKa: 9.612781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3709462
• LogD (pH = 7.4): 3.3686266
• Log P: 3.3709757
• Molar Refractivity: 71.7496 cm^3
• Polarizability: 28.742441 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%