2-bromo-4-(1-cyano-1-methylethyl)-5-fluorobenzene-1-sulfonamide

• ChemBase ID: 245743
• Molecular Formular: C10H10BrFN2O2S
• Molecular Mass: 321.1660032
• Monoisotopic Mass: 319.96303879
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)C(C#N)(C)C)F)N
• Canonical SMILES: N#CC(c1cc(Br)c(cc1F)S(=O)(=O)N)(C)C
• InChI: InChI=1S/C10H10BrFN2O2S/c1-10(2,5-13)6-3-7(11)9(4-8(6)12)17(14,15)16/h3-4H,1-2H3,(H2,14,15,16)
• InChIKey: IXTAHEFWKSYQBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(1-cyano-1-methylethyl)-5-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-4-(1-cyano-1-methylethyl)-5-fluorobenzenesulfonamide
• Synonyms: 2-bromo-4-(1-cyano-1-methylethyl)-5-fluorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD23144137
• PubChem SID: 164301653
• PubChem CID: 71757790

CALCULATED PROPERTIES

• Acid pKa: 8.367196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2849069
• LogD (pH = 7.4): 2.2462583
• Log P: 2.285429
• Molar Refractivity: 65.4175 cm^3
• Polarizability: 25.578875 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.274

Product Information

• Purity: 95%