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Also known as: 154127-42-1, Brinzolamide related compound a, (s)-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide, (4s)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide, Kch6847qc4, (s)-4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide1,1-dioxide
Molecular Formula
C10H16N2O6S3
Molecular Weight
356.4  g/mol
InChI Key
UHIWBQIWXWWDKT-MRVPVSSYSA-N
FDA UNII
KCH6847QC4

CAS 154127-42-1
1 2D Structure

CAS 154127-42-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(4S)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
2.1.2 InChI
InChI=1S/C10H16N2O6S3/c1-18-4-2-3-12-6-8(13)7-5-9(20(11,14)15)19-10(7)21(12,16)17/h5,8,13H,2-4,6H2,1H3,(H2,11,14,15)/t8-/m1/s1
2.1.3 InChI Key
UHIWBQIWXWWDKT-MRVPVSSYSA-N
2.1.4 Canonical SMILES
COCCCN1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O
2.1.5 Isomeric SMILES
COCCCN1C[C@H](C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O
2.2 Other Identifiers
2.2.1 UNII
KCH6847QC4
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 154127-42-1

2. Brinzolamide Related Compound A

3. (s)-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide

4. (4s)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

5. Kch6847qc4

6. (s)-4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide1,1-dioxide

7. (s)-3,4-dihydro-4-hydroxy-2-(2-methoxyethyl)-2h-thieno(3,2-e)-1,2-thiazine-6-sulfonamide-1,1-dioxide

8. (s)-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno(3,2-e)-1,2-thiazine-6-sulfonamide 1,1-dioxide

9. (s)-4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno(3,2-e)(1,2)thiazine-6-sulfonamide 1,1-dioxide

10. 2h-thieno(3,2-e)-1,2-thiazine-6-sulfonamide, 3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-, 1,1-dioxide, (4s)-

11. 2h-thieno(3,2-e)-1,2-thiazine-6-sulfonamide, 3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-, 1,1-dioxide, (s)-

12. 4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno(3,2-e)(1,2)thiazine-6-sulfonamide 1,1-dioxide, (s)-

13. Unii-kch6847qc4

14. (4s)-1,1-dioxide-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide

15. S-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide1,1-dioxide

16. Schembl2631258

17. Dtxsid30570261

18. 4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide

19. Mfcd09033313

20. Zinc22002682

21. Akos015897318

22. S12065

23. (4s)-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide

24. Ac-22720

25. As-18650

26. Cid 15225314

27. Cs-0085203

28. 127d421

29. J-502439

30. (4s)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-thieno[3,2-e][1,2]thiazine-6-sulfonamide

31. (s)-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-4-ol-6-sulfonamide-1,1- Dioxide

32. (s)-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-4-ol-6-sulfonamide-1,1-dioxide

33. (s)-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide

34. (s)-4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno-[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide

35. 3,4-dihydro-4(s)-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide

2.4 Create Date
2007-02-09
3 Chemical and Physical Properties
Molecular Weight 356.4 g/mol
Molecular Formula C10H16N2O6S3
XLogP3-0.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass356.01704976 g/mol
Monoisotopic Mass356.01704976 g/mol
Topological Polar Surface Area172 Ų
Heavy Atom Count21
Formal Charge0
Complexity567
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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