4-(4-aminobenzenesulfonyl)(2H4)aniline

• ChemBase ID: 165404
• 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-aminobenzenesulfonyl)(^2H₄)aniline
• IUPAC Traditional name: 4-(4-aminobenzenesulfonyl)(^2H₄)aniline
• Synonyms: DADPS-d4, DDS-d4, Avlosulfon-d4, Croysulfone-d4, Diphenasone-d4, Disulone-d4, Dumitone-d4, Eporal-d4, Novophone-d4, Sulfona-Mae-d4, Sulphadione-d4, 4,4’-Sulfonylbisbenzeneamine-d4; 1,1'-Sulfonylbis[4-aminobenzene]-d4; 4,4'-Diaminodiphenyl Sulfone-d4; NSC 6091-d4; Dapsone-d4

Database IDs

• PubChem SID: 162259537
• PubChem CID: 71315185

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: 26.687616 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: Brown Solid
• Melting Point: 166-168°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D193252

A labelled antibacterial used in the treatment of dermatitis herpetiformis.

REFERENCES

• Francis, J., et al.: Br. J. Pharmacol., 5, 565 (1950)
• Uetrecht, J., et al.: Clin. Dermatol., 7, 111 (1950)
• Reszka, K., et al.: Chem. Res. Toxicol., 22, 1137 (1950)
• Santos, J., et al.: Bioorg. Med. Chem., 17, 3795 (1950)
• Varma, M., et al.: J. Med. Chem