N-(2-aminoethyl)benzenesulfonamide

• ChemBase ID: 264992
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1ccccc1)NCCN
• Canonical SMILES: NCCNS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H12N2O2S/c9-6-7-10-13(11,12)8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
• InChIKey: JVFJSUCEQDCCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01310608
• PubChem SID: 164320902
• PubChem CID: 12841745

CALCULATED PROPERTIES

• Acid pKa: 10.220141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.929363
• LogD (pH = 7.4): -1.7117804
• Log P: -0.23371886
• Molar Refractivity: 51.0624 cm^3
• Polarizability: 20.819624 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.418

Product Information

• Purity: 95%