2-bromo-N,N-diethyl-4-(trifluoromethoxy)benzene-1-sulfonamide

• ChemBase ID: 96959
• Molecular Formular: C11H13BrF3NO3S
• Molecular Mass: 376.1900296
• Monoisotopic Mass: 374.97516094
• SMILES: S(=O)(=O)(c1ccc(cc1Br)OC(F)(F)F)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1Br)OC(F)(F)F)CC
• InChI: InChI=1S/C11H13BrF3NO3S/c1-3-16(4-2)20(17,18)10-6-5-8(7-9(10)12)19-11(13,14)15/h5-7H,3-4H2,1-2H3
• InChIKey: TZYAQTDLDGIJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-diethyl-4-(trifluoromethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N,N-diethyl-4-(trifluoromethoxy)benzenesulfonamide
• Synonyms: 2-Bromo-N,N-diethyl-4-(trifluoromethoxy)benzenesulphonamide

Database IDs

• CAS Number: 957062-75-8
• PubChem SID: 162083603
• PubChem CID: 26985680

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9401088
• LogD (pH = 7.4): 3.9401088
• Log P: 3.9401088
• Molar Refractivity: 68.1996 cm^3
• Polarizability: 28.065248 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant