2-bromo-N,N-bis(2-methylpropyl)benzene-1-sulfonamide

• ChemBase ID: 301589
• Molecular Formular: C14H22BrNO2S
• Molecular Mass: 348.29898
• Monoisotopic Mass: 347.05546195
• SMILES: CC(C)CN(CC(C)C)S(=O)(=O)c1ccccc1Br
• Canonical SMILES: CC(CN(S(=O)(=O)c1ccccc1Br)CC(C)C)C
• InChI: InChI=1S/C14H22BrNO2S/c1-11(2)9-16(10-12(3)4)19(17,18)14-8-6-5-7-13(14)15/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: QYAKCDYMLXIWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-bis(2-methylpropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N,N-bis(2-methylpropyl)benzenesulfonamide
• Synonyms: 2-Bromo-N,N-diisobutylbenzenesulfonamide

Database IDs

• MDL Number: MFCD13225051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2839875
• LogD (pH = 7.4): 4.2839875
• Log P: 4.2839875
• Molar Refractivity: 83.1205 cm^3
• Polarizability: 33.09895 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• 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%