3-bromo-N-cycloheptylbenzene-1-sulfonamide

• ChemBase ID: 301624
• Molecular Formular: C13H18BrNO2S
• Molecular Mass: 332.25652
• Monoisotopic Mass: 331.02416182
• SMILES: c1cc(cc(c1)Br)S(=O)(=O)NC1CCCCCC1
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)NC1CCCCCC1
• InChI: InChI=1S/C13H18BrNO2S/c14-11-6-5-9-13(10-11)18(16,17)15-12-7-3-1-2-4-8-12/h5-6,9-10,12,15H,1-4,7-8H2
• InChIKey: NIKPLZVSBHWXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-cycloheptylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-cycloheptylbenzenesulfonamide
• Synonyms: 3-Bromo-N-cycloheptylbenzenesulfonamide

Database IDs

• MDL Number: MFCD08001929

CALCULATED PROPERTIES

• Acid pKa: 9.507452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8155067
• LogD (pH = 7.4): 3.8125532
• Log P: 3.8155444
• Molar Refractivity: 76.3506 cm^3
• Polarizability: 30.56297 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%