3,4-diamino-N-(2-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 229678
• Molecular Formular: C13H15N3O3S
• Molecular Mass: 293.3415
• Monoisotopic Mass: 293.08341236
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc(c(cc1)N)N
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccc(c(c1)N)N
• InChI: InChI=1S/C13H15N3O3S/c1-19-13-5-3-2-4-12(13)16-20(17,18)9-6-7-10(14)11(15)8-9/h2-8,16H,14-15H2,1H3
• InChIKey: ADBXIRYZQXIXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diamino-N-(2-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-diamino-N-(2-methoxyphenyl)benzenesulfonamide
• Synonyms: 3,4-Diamino-N-(2-methoxy-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03152344
• PubChem SID: 164285588
• PubChem CID: 3392669

CALCULATED PROPERTIES

• Acid pKa: 7.496578
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.64120924
• LogD (pH = 7.4): 0.42790893
• Log P: 0.64538795
• Molar Refractivity: 78.7542 cm^3
• Polarizability: 30.010944 Å^3
• Polar Surface Area: 107.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.619

Product Information

• Purity: 95%