N-(4-aminophenyl)propane-1-sulfonamide

• ChemBase ID: 264047
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(Nc1ccc(N)cc1)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C9H14N2O2S/c1-2-7-14(12,13)11-9-5-3-8(10)4-6-9/h3-6,11H,2,7,10H2,1H3
• InChIKey: DUUBLKMKQRMPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)propane-1-sulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)propane-1-sulfonamide
• Synonyms: N-(4-aminophenyl)propane-1-sulfonamide

Database IDs

• MDL Number: MFCD09044385
• PubChem SID: 164319957
• PubChem CID: 12999210

CALCULATED PROPERTIES

• Acid pKa: 12.086947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.517169
• LogD (pH = 7.4): 0.54855466
• Log P: 0.5489786
• Molar Refractivity: 56.838 cm^3
• Polarizability: 22.309464 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.782

Product Information

• Purity: 95%