N-(2-aminoethyl)-1-phenylmethanesulfonamide

• ChemBase ID: 257243
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(NCCN)Cc1ccccc1
• Canonical SMILES: NCCNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C9H14N2O2S/c10-6-7-11-14(12,13)8-9-4-2-1-3-5-9/h1-5,11H,6-8,10H2
• InChIKey: KOTXCAOSNRHIMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-(2-aminoethyl)-1-phenylmethanesulfonamide
• Synonyms: N-(2-aminoethyl)-1-phenylmethanesulfonamide

Database IDs

• MDL Number: MFCD04364577
• PubChem SID: 164313153
• PubChem CID: 20119595

CALCULATED PROPERTIES

• Acid pKa: 10.799977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1672227
• LogD (pH = 7.4): -1.9497159
• Log P: -0.36736473
• Molar Refractivity: 55.6498 cm^3
• Polarizability: 22.690594 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.452

Product Information

• Purity: 95%