4-amino-N-[(4-fluorophenyl)methyl]benzene-1-sulfonamide

• ChemBase ID: 258693
• Molecular Formular: C13H13FN2O2S
• Molecular Mass: 280.3179232
• Monoisotopic Mass: 280.06817689
• SMILES: S(=O)(=O)(NCc1ccc(F)cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C13H13FN2O2S/c14-11-3-1-10(2-4-11)9-16-19(17,18)13-7-5-12(15)6-8-13/h1-8,16H,9,15H2
• InChIKey: HTVGDQJVTSQIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[(4-fluorophenyl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-[(4-fluorophenyl)methyl]benzenesulfonamide
• Synonyms: 4-amino-N-[(4-fluorophenyl)methyl]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD08164707
• PubChem SID: 164314603
• PubChem CID: 9150096

CALCULATED PROPERTIES

• Acid pKa: 10.923349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8409395
• LogD (pH = 7.4): 1.8410832
• Log P: 1.8412018
• Molar Refractivity: 72.642 cm^3
• Polarizability: 27.864475 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.955

Product Information

• Purity: 95%