N-{3-[(methylamino)methyl]phenyl}benzenesulfonamide

• ChemBase ID: 269138
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(Nc1cc(CNC)ccc1)c1ccccc1
• Canonical SMILES: CNCc1cccc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H16N2O2S/c1-15-11-12-6-5-7-13(10-12)16-19(17,18)14-8-3-2-4-9-14/h2-10,15-16H,11H2,1H3
• InChIKey: PFZUZJNKQRFEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(methylamino)methyl]phenyl}benzenesulfonamide
• IUPAC Traditional name: N-{3-[(methylamino)methyl]phenyl}benzenesulfonamide
• Synonyms: N-{3-[(methylamino)methyl]phenyl}benzenesulfonamide

Database IDs

• MDL Number: MFCD12486866
• PubChem SID: 164325048
• PubChem CID: 43606155

CALCULATED PROPERTIES

• Acid pKa: 7.9394183
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.97788703
• LogD (pH = 7.4): 0.46160856
• Log P: 1.0680814
• Molar Refractivity: 76.1382 cm^3
• Polarizability: 30.390274 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.948

Product Information

• Purity: 95%