N-(4-amino-2-methoxyphenyl)ethane-1-sulfonamide

• ChemBase ID: 261333
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)N)OC)CC
• Canonical SMILES: COc1cc(N)ccc1NS(=O)(=O)CC
• InChI: InChI=1S/C9H14N2O3S/c1-3-15(12,13)11-8-5-4-7(10)6-9(8)14-2/h4-6,11H,3,10H2,1-2H3
• InChIKey: YELXOYNRLDYSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methoxyphenyl)ethane-1-sulfonamide
• IUPAC Traditional name: N-(4-amino-2-methoxyphenyl)ethanesulfonamide
• Synonyms: N-(4-amino-2-methoxyphenyl)ethane-1-sulfonamide

Database IDs

• MDL Number: MFCD09043476
• PubChem SID: 164317243
• PubChem CID: 16771177

CALCULATED PROPERTIES

• Acid pKa: 10.126072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14442253
• LogD (pH = 7.4): -0.13212208
• Log P: -0.13121505
• Molar Refractivity: 58.7772 cm^3
• Polarizability: 23.019642 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.378

Product Information

• Purity: 95%