DSSTox_CID_31472

Synopsis, Chemistry

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Also known as: Chlorexolone, 2127-01-7, Clorexolon, Flonatril, Nefrolan, Klorex

Molecular Formula

C₁₄H₁₇ClN₂O₃S

Molecular Weight

328.8 g/mol

InChI Key

VPMWFZKOWULPGT-UHFFFAOYSA-N

FDA UNII

Q2PLT3FS05

Clorexolone is a sulfonamide-based diuretic with thiazide-like activity. Cloreloxone has actions similar to that of thiazide diuretics.

1 2D Structure

DSSTox_CID_31472

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-chloro-2-cyclohexyl-3-oxo-1H-isoindole-5-sulfonamide

2.1.2 InChI

InChI=1S/C14H17ClN2O3S/c15-12-6-9-8-17(10-4-2-1-3-5-10)14(18)11(9)7-13(12)21(16,19)20/h6-7,10H,1-5,8H2,(H2,16,19,20)

2.1.3 InChI Key

VPMWFZKOWULPGT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCC(CC1)N2CC3=CC(=C(C=C3C2=O)S(=O)(=O)N)Cl

2.2 Other Identifiers

2.2.1 UNII

Q2PLT3FS05

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Chlorexolone

2.3.2 Depositor-Supplied Synonyms

1. Chlorexolone

2. 2127-01-7

3. Clorexolon

4. Flonatril

5. Nefrolan

6. Klorex

7. Q2plt3fs05

8. 6-chloro-2-cyclohexyl-3-oxo-5-isoindolinesulfonamide

9. M & B 8430

10. 1h-isoindole-5-sulfonamide, 6-chloro-2-cyclohexyl-2,3-dihydro-3-oxo-

11. 5-chloro-2-cyclohexyl-1-oxo-6-sulphamoylisoindoline

12. 6-chloro-2-cyclohexyl-3-oxoisoindoline-5-sulfonamide

13. Flonatril; Klorex; Nefrolan; Rp 12833

14. 5-isoindolinesulfonamide, 6-chloro-2-cyclohexyl-3-oxo-

15. 12833 R.p.

16. 1h-isoindole-5-sulfonamide, 2,3-dihydro-6-chloro-2-cyclohexyl-3-oxo-

17. Cloresolone [dcit]

18. Clorexolonum [inn-latin]

19. Clorexolona [inn-spanish]

20. Cloresolone

21. Clorexolona

22. Clorexolonum

23. Clorexolone [usan:inn:ban]

24. Einecs 218-342-6

25. Brn 0493411

26. Clorexolone [mi]

27. Clorexolone [inn]

28. Clorexolone [jan]

29. Clorexolone [usan]

30. Unii-q2plt3fs05

31. Clorexolone [mart.]

32. Dsstox_cid_31472

33. Dsstox_rid_97357

34. Dsstox_gsid_57683

35. Clorexolone [who-dd]

36. Schembl310673

37. Clorexolone (jan/usan/inn)

38. Zinc1199

39. 6-chloro-2-cyclohexyl-3-oxo-1h-isoindole-5-sulfonamide

40. Chembl2106167

41. Dtxsid4057683

42. Chebi:31421

43. Tox21_113742

44. 6-chloro-2-cyclohexyl-2,3-dihydro-3-oxo-1h-isoindole-5-sulfonamide

45. Db13617

46. Ncgc00253608-01

47. 12833 Rp

48. Rp 12833

49. Rp-12833

50. Cas-2127-01-7

51. D01436

52. 5-22-07-00591 (beilstein Handbook Reference)

53. J-013964

54. Q5135140

55. 6-chloro-2-cyclohexyl-3-oxo-2,3-dihydro- 1h-isoindole-5-sulfonamide

2.4 Create Date

2005-03-28

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₇ClN₂O₃S
Molecular Weight	328.8 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	328.0648413 g/mol
Monoisotopic Mass	328.0648413 g/mol
Topological Polar Surface Area	88.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	513
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1