654-62-6

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Chemistry

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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

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 Formula	C₇H₈F₃N₃O₄S₂
Molecular Weight	319.3 g/mol
XLogP3	-0.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	163
Heavy Atom Count	19
Formal Charge	0
Complexity	533
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