3,4-diamino-N-(4-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 229642
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: S(=O)(=O)(c1cc(c(cc1)N)N)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C13H15N3O3S/c1-19-10-4-2-9(3-5-10)16-20(17,18)11-6-7-12(14)13(15)8-11/h2-8,16H,14-15H2,1H3
• InChIKey: VLJRZEZDHGBSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-N-(4-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diamino-N-(4-methoxyphenyl)benzenesulfonamide
• Synonyms: 3,4-Diamino-N-(4-methoxy-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02725264
• PubChem SID: 164285552
• PubChem CID: 3733147

CALCULATED PROPERTIES

• Acid pKa: 8.6326685
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6447875
• LogD (pH = 7.4): 0.6235723
• Log P: 0.64538795
• Molar Refractivity: 78.7542 cm^3
• Polarizability: 30.008772 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 0.619

Product Information

• Purity: 95%