N-(3-amino-4-fluorophenyl)butane-1-sulfonamide

• ChemBase ID: 257601
• Molecular Formular: C10H15FN2O2S
• Molecular Mass: 246.3017032
• Monoisotopic Mass: 246.08382695
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)F)N)CCCC
• Canonical SMILES: CCCCS(=O)(=O)Nc1ccc(c(c1)N)F
• InChI: InChI=1S/C10H15FN2O2S/c1-2-3-6-16(14,15)13-8-4-5-9(11)10(12)7-8/h4-5,7,13H,2-3,6,12H2,1H3
• InChIKey: WLQGBSOUOXDPOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-fluorophenyl)butane-1-sulfonamide
• IUPAC Traditional name: N-(3-amino-4-fluorophenyl)butane-1-sulfonamide
• Synonyms: N-(3-amino-4-fluorophenyl)butane-1-sulfonamide

Database IDs

• MDL Number: MFCD09045557
• PubChem SID: 164313511
• PubChem CID: 16773219

CALCULATED PROPERTIES

• Acid pKa: 10.359898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.135861
• LogD (pH = 7.4): 1.1358227
• Log P: 1.1362492
• Molar Refractivity: 61.6554 cm^3
• Polarizability: 23.874292 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 1.656

Product Information

• Purity: 95%