4-chloro(2H3)benzene-1,3-disulfonamide

• ChemBase ID: 164861
• Molecular Formular: C6H7ClN2O4S2
• Molecular Mass: 270.71378
• Monoisotopic Mass: 269.95357639
• SMILES: c1cc(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N
• Canonical SMILES: Clc1ccc(cc1S(=O)(=O)N)S(=O)(=O)N
• InChI: InChI=1S/C6H7ClN2O4S2/c7-5-2-1-4(14(8,10)11)3-6(5)15(9,12)13/h1-3H,(H2,8,10,11)(H2,9,12,13)
• InChIKey: NENBAISIHCWPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro(^2H₃)benzene-1,3-disulfonamide
• IUPAC Traditional name: 4-chloro(^2H₃)benzene-1,3-disulfonamide
• Synonyms: Aponiere-d3; Aquedux-d3; Clofenamidum-d3; Diumide-d3; 4-Chloro-1,3-(benzene-d3)disulfonamide; 4-Chloro-m-(benzene-d3)disulfonamide; 4-Chloro(benzene-d3)-1,3-disulfonamide; Diuretic 2822-d3; Eleklin-d3; Frictan-d3; Haflutan-d3; Indigatin-d3; Macashi-d3; Monochlorphenamide-d3; Salco-d3; Saltron-d3; Salzen-d3; Soluran-d3; Clofenamide-d3

Database IDs

• PubChem SID: 162258995
• PubChem CID: 71314921

CALCULATED PROPERTIES

• Acid pKa: 8.588179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.21096192
• LogD (pH = 7.4): -0.23492041
• Log P: -0.21064797
• Molar Refractivity: 55.1786 cm^3
• Polarizability: 23.073957 Å^3
• Polar Surface Area: 120.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C585602

Labelled Clofenamide (C585600). Clofenamide is used as a diuretic agent.

REFERENCES

• Horstmann, H., et al.: Arzneim.-Forsch., 17, 653 (1967)