CAS 154127-42-1

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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

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 Formula	C₁₀H₁₆N₂O₆S₃
Molecular Weight	356.4 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	356.01704976 g/mol
Monoisotopic Mass	356.01704976 g/mol
Topological Polar Surface Area	172 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	567
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1