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Also known as: 654-62-6, 2,4-disulfamyl-5-trifluoromethylaniline, 2-amino-4-trifluoromethyl-1,5-benzendisulfonamide, 1,3-benzenedisulfonamide, 4-amino-6-(trifluoromethyl)-, C7h8f3n3o4s2, Nsc 44625
Molecular Formula
C7H8F3N3O4S2
Molecular Weight
319.3  g/mol
InChI Key
KRVABEGPNKGLOT-UHFFFAOYSA-N
FDA UNII
YBN90877RI

654-62-6
1 2D Structure

654-62-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide
2.1.2 InChI
InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)
2.1.3 InChI Key
KRVABEGPNKGLOT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F
2.2 Other Identifiers
2.2.1 UNII
YBN90877RI
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 2,4-disulfamyl-5-trifluoromethylaniline

2.3.2 Depositor-Supplied Synonyms

1. 654-62-6

2. 2,4-disulfamyl-5-trifluoromethylaniline

3. 2-amino-4-trifluoromethyl-1,5-benzendisulfonamide

4. 1,3-benzenedisulfonamide, 4-amino-6-(trifluoromethyl)-

5. C7h8f3n3o4s2

6. Nsc 44625

7. Chembl418

8. 2-amino-4-trifluoromethyl-1,5-benzenedisulfonamide

9. Unii-ybn90877ri

10. 2,4-disulfamoyl-5-trifluoromethylaniline

11. Ybn90877ri

12. 5-amino-alpha,alpha,alpha-trifluorotoluene-2,4-disulfonamide

13. Einecs 211-506-8

14. Nsc-44625

15. 2,4-disulfamyltrifluoromethylaniline

16. 4-amino-6-(trifluoromethyl)-1,3-benzenedisulfonamide

17. 4-amino-6-(trifluoromethyl)benzene-1,3-disulphonamide

18. 5-amino-alpha,alpha,alpha-trifluorotoluene-2,4-disulphonamide

19. 2pow

20. Bendroflumethiazide Imp. A (ep); 2,4-disulfamyl-5-trifluoromethylaniline; 4-amino-6-(trifluoromethyl)benzene-1,3-disulphonamide; Bendroflumethiazide Impurity A

21. Mfcd00197629

22. D0m3po

23. Bendroflumethiazide Impurity A

24. Schembl3863705

25. Bdbm10866

26. Dtxsid20215710

27. 1, 4-amino-6-(trifluoromethyl)-

28. Nsc44625

29. 3-(p-tolylsulfonyl)propane-1,2-diol

30. Akos008056442

31. Aromatic/heteroaromatic Sulfonamide 11

32. C7-h8-f3-n3-o4-s2

33. Cs-t-21110

34. As-69225

35. Ft-0632762

36. 1-phenyl-1,2,3-butanetrione2-oxime

37. En300-20646

38. D95935

39. 5-trifluoromethyl-2,4-disulfamoylaniline

40. A835122

41. 2-amino-4-trifluoromethyl-1,5-benzenedisulphonamide

42. 2-amino-4-trifluoromethylbenzene-1,5-disulfonamide

43. W-104794

44. Q27294433

45. 2,4-disulfamyl-5-trifluoromethylaniline [usp-rs]

46. 4-amino-6-(trifluoromethyl)-benzene-1,3-disulfonamide

47. Z104479458

48. 5-amino-.alpha.,.alpha.-trifluorotoluene-2,4-disulfonamide

49. 2,4-disulfamyl-5-trifluoromethylaniline, United States Pharmacopeia (usp) Reference Standard

50. 4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide, Technical, >=96% (hplc)

51. Bendroflumethiazide Impurity A, European Pharmacopoeia (ep) Reference Standard

52. Toluene-2,4-disulfonamide, 5-amino-.alpha.,.alpha.,.alpha.-trifluoro-

53. I7c

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 319.3 g/mol
Molecular Formula C7H8F3N3O4S2
XLogP3-0.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area163
Heavy Atom Count19
Formal Charge0
Complexity533
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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