N-[(4-aminophenyl)methyl]methanesulfonamide

• ChemBase ID: 276491
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(NCc1ccc(N)cc1)C
• Canonical SMILES: Nc1ccc(cc1)CNS(=O)(=O)C
• InChI: InChI=1S/C8H12N2O2S/c1-13(11,12)10-6-7-2-4-8(9)5-3-7/h2-5,10H,6,9H2,1H3
• InChIKey: TUAUDVGBJMBLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-aminophenyl)methyl]methanesulfonamide
• IUPAC Traditional name: N-[(4-aminophenyl)methyl]methanesulfonamide
• Synonyms: N-[(4-aminophenyl)methyl]methanesulfonamide

Database IDs

• MDL Number: MFCD01310487
• PubChem SID: 164332401
• PubChem CID: 12822521

CALCULATED PROPERTIES

• Acid pKa: 11.749044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43474528
• LogD (pH = 7.4): -0.41628432
• Log P: -0.4160263
• Molar Refractivity: 52.2766 cm^3
• Polarizability: 20.478706 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.417

Product Information

• Purity: 95%