4-(aminomethyl)-N-(4-fluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 238778
• Molecular Formular: C13H13FN2O2S
• Molecular Mass: 280.3179232
• Monoisotopic Mass: 280.06817689
• SMILES: S(=O)(=O)(Nc1ccc(F)cc1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C13H13FN2O2S/c14-11-3-5-12(6-4-11)16-19(17,18)13-7-1-10(9-15)2-8-13/h1-8,16H,9,15H2
• InChIKey: DJQWTDSBUVRLRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(4-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(aminomethyl)-N-(4-fluorophenyl)benzenesulfonamide
• Synonyms: 4-(aminomethyl)-N-(4-fluorophenyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09262459
• PubChem SID: 164294688
• PubChem CID: 16643196

CALCULATED PROPERTIES

• Acid pKa: 7.8412323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0481219
• LogD (pH = 7.4): 0.37883705
• Log P: 0.8848795
• Molar Refractivity: 71.58 cm^3
• Polarizability: 28.229591 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.871

Product Information

• Purity: 95%