3-(aminomethyl)-N-[(3-fluorophenyl)methyl]benzene-1-sulfonamide

• ChemBase ID: 260322
• Molecular Formular: C14H15FN2O2S
• Molecular Mass: 294.3445032
• Monoisotopic Mass: 294.08382695
• SMILES: S(=O)(=O)(NCc1cc(F)ccc1)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)S(=O)(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C14H15FN2O2S/c15-13-5-1-4-12(7-13)10-17-20(18,19)14-6-2-3-11(8-14)9-16/h1-8,17H,9-10,16H2
• InChIKey: PHQYONDYBKPXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-[(3-fluorophenyl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(aminomethyl)-N-[(3-fluorophenyl)methyl]benzenesulfonamide
• Synonyms: 3-(aminomethyl)-N-[(3-fluorophenyl)methyl]benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12177502
• PubChem SID: 164316232
• PubChem CID: 28970764

CALCULATED PROPERTIES

• Acid pKa: 10.144048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0729158
• LogD (pH = 7.4): 0.32248613
• Log P: 1.5269555
• Molar Refractivity: 76.415 cm^3
• Polarizability: 30.067385 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.784

Product Information

• Purity: 95%