7-chloro-2-(2H5)ethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

• ChemBase ID: 177276
• Molecular Formular: C10H12ClN3O3S
• Molecular Mass: 289.73858
• Monoisotopic Mass: 289.02878994
• SMILES: c1(c(cc2c(c1)NC(NC2=O)CC)S(=O)(=O)N)Cl
• Canonical SMILES: CCC1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl
• InChI: InChI=1S/C10H12ClN3O3S/c1-2-9-13-7-4-6(11)8(18(12,16)17)3-5(7)10(15)14-9/h3-4,9,13H,2H2,1H3,(H,14,15)(H2,12,16,17)
• InChIKey: AGMMTXLNIQSRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(^2H₅)ethyl-4-oxo-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
• IUPAC Traditional name: 7-chloro-2-(^2H₅)ethyl-4-oxo-2,3-dihydro-1H-quinazoline-6-sulfonamide
• Synonyms: 2-(Ethyl-d5)-7-chloro-1,2,3,4-tetrahydro-4-oxoquinazoline-6-sulfonamide; 2-(Ethyl-d5)-7-chloro-2,3-dihydro-4(1H)-quinazolone-6-sulfonamide; Aquamox-d5; CL 36010-d5; Hydromox-d5; Idrokin-d5; Quimethazin-d5; Quinethazon-d5; Quinethazonum-d5; 7-Chloro-2-(ethyl-d5)-1,2,3,4-tetrahydro-4-oxo-6-quinazolinesulfonamide; 7-Chloro-2-(ethyl-d5)-1,2,3,4-tetrahydro-4-oxo-6-sulfamoylquinazoline; 7-Chloro-2-(ethyl-d5)-6-sulfamyl-1,2,3,4-tetrahydro-4-quinazolinone; Quinethazone-d5

Database IDs

• PubChem SID: 164233186
• PubChem CID: 71751933

CALCULATED PROPERTIES

• Acid pKa: 9.55768
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.185364
• LogD (pH = 7.4): 1.182731
• Log P: 1.1853977
• Molar Refractivity: 69.3412 cm^3
• Polarizability: 26.442743 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - Q670402

Labelled Quinethazone. Quinethazone is a thiazide diuretic used to treat hypertension.

REFERENCES

• DeLuca, F.M.: Sett. Med., 54, 747 (1966)
• Dettli, L. et al.: Ann. N.Y. Acad. Sci., 139, 471 (1966)