3-amino-4-hydroxy-N-(2-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 229526
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc(c(cc1)O)N
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccc(c(c1)N)O
• InChI: InChI=1S/C13H14N2O4S/c1-19-13-5-3-2-4-11(13)15-20(17,18)9-6-7-12(16)10(14)8-9/h2-8,15-16H,14H2,1H3
• InChIKey: UKIWFDBGHDSEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-hydroxy-N-(2-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-hydroxy-N-(2-methoxyphenyl)benzenesulfonamide
• Synonyms: 3-Amino-4-hydroxy-N-(2-methoxy-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02704606
• PubChem SID: 164285436
• PubChem CID: 3856224

CALCULATED PROPERTIES

• Acid pKa: 7.2346487
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1633092
• LogD (pH = 7.4): 0.8440489
• Log P: 1.1707486
• Molar Refractivity: 76.0347 cm^3
• Polarizability: 29.493078 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%