2-bromo-N,N-bis(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 301763
• Molecular Formular: C12H18BrNO2S
• Molecular Mass: 320.24582
• Monoisotopic Mass: 319.02416182
• SMILES: CC(C)N(C(C)C)S(=O)(=O)c1ccccc1Br
• Canonical SMILES: CC(N(S(=O)(=O)c1ccccc1Br)C(C)C)C
• InChI: InChI=1S/C12H18BrNO2S/c1-9(2)14(10(3)4)17(15,16)12-8-6-5-7-11(12)13/h5-10H,1-4H3
• InChIKey: OCXVEJYCGJCHCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-bis(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N,N-diisopropylbenzenesulfonamide
• Synonyms: 2-Bromo-N,N-diisopropylbenzenesulfonamide

Database IDs

• MDL Number: MFCD22683154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3421474
• LogD (pH = 7.4): 3.3421474
• Log P: 3.3421474
• Molar Refractivity: 73.9669 cm^3
• Polarizability: 29.451733 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• 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%