Ataciguat

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Also known as: 254877-67-3, Hmr-1766, Ataciguat [inn], Hmr1766, Qp166m390q, 5-chloro-2-[(5-chlorothiophen-2-yl)sulfonylamino]-n-(4-morpholin-4-ylsulfonylphenyl)benzamide

Molecular Formula

C₂₁H₁₉Cl₂N₃O₆S₃

Molecular Weight

576.5 g/mol

InChI Key

PQHLRGARXNPFCF-UHFFFAOYSA-N

FDA UNII

QP166M390Q

Ataciguat has been investigated for the basic science of Aortic Valve Stenosis.

1 2D Structure

Ataciguat

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(4-morpholin-4-ylsulfonylphenyl)benzamide

2.1.2 InChI

InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)

2.1.3 InChI Key

PQHLRGARXNPFCF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=CC(=C3)Cl)NS(=O)(=O)C4=CC=C(S4)Cl

2.2 Other Identifiers

2.2.1 UNII

QP166M390Q

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-chloro-2-(5-chlorothiophene-2-sulfonylamino)-n-(4-(morpholine-4-sulfonyl)phenyl)benzamide

2. Hmr 1766

3. Hmr-1766

4. Hmr1766

2.3.2 Depositor-Supplied Synonyms

1. 254877-67-3

2. Hmr-1766

3. Ataciguat [inn]

4. Hmr1766

5. Qp166m390q

6. 5-chloro-2-[(5-chlorothiophen-2-yl)sulfonylamino]-n-(4-morpholin-4-ylsulfonylphenyl)benzamide

7. 5-chloro-2-[[(5-chloro-2-thienyl)sulfonyl]amino]-n-[4-(4-morpholinylsulfonyl)phenyl]benzamide

8. 5-chloro-2-((5-chloro-2-thienyl)sulfonylamino)-n-(4-(morpholin-4-ylsulfonyl)phenyl)benzamide

9. Dsstox_cid_28672

10. Dsstox_rid_82942

11. Dsstox_gsid_48746

12. Hmr 1766

13. Cas-254877-67-3

14. Unii-qp166m390q

15. 5-chloro-2-(5-chlorothiophene-2-sulfonylamino)-n-(4-(morpholine-4-sulfonyl)phenyl)benzamide

16. Ataciguat [who-dd]

17. Schembl491675

18. Gtpl5141

19. Chembl2107729

20. Dtxsid7048746

21. Zinc3612878

22. Tox21_113203

23. Tox21_113203_1

24. Db12805

25. Sb16944

26. Ncgc00249417-01

27. Ncgc00249417-02

28. Hy-17500

29. Cs-0009242

30. Ft-0662311

31. A911275

32. J-016012

33. Q27074574

34. 5-chloro-2-(5-chlorothiophene-2-sulfonamido)-n-[4-(morpholine-4-sulfonyl)phenyl]benzamide

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₁₉Cl₂N₃O₆S₃
Molecular Weight	576.5 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	574.9813042 g/mol
Monoisotopic Mass	574.9813042 g/mol
Topological Polar Surface Area	167 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	944
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