4-[4-amino(2H4)benzenesulfonyl](2H4)aniline

• ChemBase ID: 165405
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1c(ccc(c1)S(=O)(=O)c1ccc(cc1)N)N
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2
• InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-amino(^2H₄)benzenesulfonyl](^2H₄)aniline
• IUPAC Traditional name: 4-[4-amino(^2H₄)benzenesulfonyl](^2H₄)aniline
• Synonyms: 4,4’-Sulfonylbisbenzeneamine-D8; 4,4'-Sulfonylbis-benzen-2,3,5,6-d4-amine; Dapsone-D8 (Major)

Database IDs

• CAS Number: 557794-38-4
• PubChem SID: 162259538
• PubChem CID: 11128937

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2698921
• LogD (pH = 7.4): 1.2702243
• Log P: 1.2702285
• Molar Refractivity: 68.991 cm^3
• Polarizability: 26.712528 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellowish Brown Solid
• Melting Point: 164-167°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D193255

Isotopically labelled Dapsone.A representative lot is 73% d8, 23% d7 and 3% d6 with no d0.

REFERENCES

• Francis, J., et al.: Br. J. Pharmacol., 5, 565 (1950)
• Uetrecht, J., et al.: Clin. Dermatol., 7, 111 (1989)