3-bromo-N-(3-methoxypropyl)-5-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 99981
• Molecular Formular: C11H13BrF3NO3S
• Molecular Mass: 376.1900296
• Monoisotopic Mass: 374.97516094
• SMILES: Brc1cc(cc(c1)S(=O)(=O)NCCCOC)C(F)(F)F
• Canonical SMILES: COCCCNS(=O)(=O)c1cc(Br)cc(c1)C(F)(F)F
• InChI: InChI=1S/C11H13BrF3NO3S/c1-19-4-2-3-16-20(17,18)10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16H,2-4H2,1H3
• InChIKey: CYVCCTWSYFXOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(3-methoxypropyl)-5-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-(3-methoxypropyl)-5-(trifluoromethyl)benzenesulfonamide
• Synonyms: 3-Bromo-N-(3-methoxypropyl)-5-(trifluoromethyl)benzenesulphonamide; 3-Bromo-5-[N-(3-methoxypropyl)sulphamoyl]benzotrifluoride; 3-Bromo-N-(3-methoxypropyl)-5-(trifluoromethyl)benzenesulfonamide

Database IDs

• CAS Number: 951884-81-4
• MDL Number: MFCD09801009
• PubChem SID: 162086227
• PubChem CID: 26986215

CALCULATED PROPERTIES

• Acid pKa: 9.328112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4624808
• LogD (pH = 7.4): 2.4580274
• Log P: 2.462538
• Molar Refractivity: 72.618 cm^3
• Polarizability: 28.058222 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%