N-(5-amino-2,4-difluorophenyl)propane-1-sulfonamide

• ChemBase ID: 268545
• Molecular Formular: C9H12F2N2O2S
• Molecular Mass: 250.2655864
• Monoisotopic Mass: 250.05875507
• SMILES: S(=O)(=O)(Nc1cc(c(cc1F)F)N)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1cc(N)c(cc1F)F
• InChI: InChI=1S/C9H12F2N2O2S/c1-2-3-16(14,15)13-9-5-8(12)6(10)4-7(9)11/h4-5,13H,2-3,12H2,1H3
• InChIKey: KLZYLFPBFHWHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2,4-difluorophenyl)propane-1-sulfonamide
• IUPAC Traditional name: N-(5-amino-2,4-difluorophenyl)propane-1-sulfonamide
• Synonyms: N-(5-amino-2,4-difluorophenyl)propane-1-sulfonamide

Database IDs

• MDL Number: MFCD12135788
• PubChem SID: 164324455
• PubChem CID: 43550982

CALCULATED PROPERTIES

• Acid pKa: 7.326324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8285379
• LogD (pH = 7.4): 0.5499953
• Log P: 0.8343825
• Molar Refractivity: 57.2708 cm^3
• Polarizability: 21.853064 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%