3-bromo-N,N-dipropyl-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 96845
• Molecular Formular: C13H17BrF3NO2S
• Molecular Mass: 388.2437896
• Monoisotopic Mass: 387.01154645
• SMILES: S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)Br)N(CCC)CCC
• Canonical SMILES: CCCN(S(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F)CCC
• InChI: InChI=1S/C13H17BrF3NO2S/c1-3-5-18(6-4-2)21(19,20)12-8-10(13(15,16)17)7-11(14)9-12/h7-9H,3-6H2,1-2H3
• InChIKey: IUJYPGDHDNNWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-dipropyl-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N,N-dipropyl-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: 3-Bromo-N,N-dipropyl-5-(trifluoromethyl)benzenesulfonamide; 3-Bromo-N,N-dipropyl-5-(trifluoromethyl)benzenesulphonamide

Database IDs

• CAS Number: 957062-78-1
• MDL Number: MFCD09878371
• PubChem SID: 162083490
• PubChem CID: 26985672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4318905
• LogD (pH = 7.4): 4.4318905
• Log P: 4.4318905
• Molar Refractivity: 80.151 cm^3
• Polarizability: 30.83153 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%