N-(3-amino-2-methylphenyl)propane-1-sulfonamide

• ChemBase ID: 264230
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(Nc1c(c(N)ccc1)C)CCC
• Canonical SMILES: CCCS(=O)(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C10H16N2O2S/c1-3-7-15(13,14)12-10-6-4-5-9(11)8(10)2/h4-6,12H,3,7,11H2,1-2H3
• InChIKey: ZLTVRAYPQYTMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)propane-1-sulfonamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)propane-1-sulfonamide
• Synonyms: N-(3-amino-2-methylphenyl)propane-1-sulfonamide

Database IDs

• MDL Number: MFCD09050160
• PubChem SID: 164320140
• PubChem CID: 16777695

CALCULATED PROPERTIES

• Acid pKa: 10.612006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0419583
• LogD (pH = 7.4): 1.0618999
• Log P: 1.0624
• Molar Refractivity: 61.8792 cm^3
• Polarizability: 24.071718 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.671

Product Information

• Purity: 95%