N-(3-aminophenyl)propane-1-sulfonamide

• ChemBase ID: 277487
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C9H14N2O2S/c1-2-6-14(12,13)11-9-5-3-4-8(10)7-9/h3-5,7,11H,2,6,10H2,1H3
• InChIKey: LPMNLIMUVRBXNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)propane-1-sulfonamide
• IUPAC Traditional name: N-(3-aminophenyl)propane-1-sulfonamide
• Synonyms: N-(3-aminophenyl)propane-1-sulfonamide

Database IDs

• MDL Number: MFCD09048435
• PubChem SID: 164333397
• PubChem CID: 16775999

CALCULATED PROPERTIES

• Acid pKa: 10.265434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52212894
• LogD (pH = 7.4): 0.5481032
• Log P: 0.5489786
• Molar Refractivity: 56.838 cm^3
• Polarizability: 22.31078 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%