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Also known as: 173529-46-9, Ivx-214, 94e9ur0rfr, Hmn214, (e)-4-(2-(n-((4-methoxyphenyl)sulfonyl)acetamido)styryl)pyridine 1-oxide, (e)-4-(2-(2-(n-acetyl-n-((p-methoxyphenyl)sulfonyl)amino)phenyl)ethenyl)pyridine 1-oxide

Molecular Formula

C₂₂H₂₀N₂O₅S

Molecular Weight

424.5 g/mol

InChI Key

OCKHRKSTDPOHEN-BQYQJAHWSA-N

FDA UNII

94E9UR0RFR

1 2D Structure

N-4-Methoxybenzenesulfonyl

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(4-methoxyphenyl)sulfonyl-N-[2-[(E)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide

2.1.2 InChI

InChI=1S/C22H20N2O5S/c1-17(25)24(30(27,28)21-11-9-20(29-2)10-12-21)22-6-4-3-5-19(22)8-7-18-13-15-23(26)16-14-18/h3-16H,1-2H3/b8-7+

2.1.3 InChI Key

OCKHRKSTDPOHEN-BQYQJAHWSA-N

2.1.4 Canonical SMILES

CC(=O)N(C1=CC=CC=C1C=CC2=CC=[N+](C=C2)[O-])S(=O)(=O)C3=CC=C(C=C3)OC

2.1.5 Isomeric SMILES

CC(=O)N(C1=CC=CC=C1/C=C/C2=CC=[N+](C=C2)[O-])S(=O)(=O)C3=CC=C(C=C3)OC

2.2 Other Identifiers

2.2.1 UNII

94E9UR0RFR

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (e)-4-(2-(2-(n-acetyl-n-(4-methoxybenzenesulfonyl)amino)stilbazole)) 1-oxide

2.3.2 Depositor-Supplied Synonyms

1. 173529-46-9

2. Ivx-214

3. 94e9ur0rfr

4. Hmn214

5. (e)-4-(2-(n-((4-methoxyphenyl)sulfonyl)acetamido)styryl)pyridine 1-oxide

6. (e)-4-(2-(2-(n-acetyl-n-((p-methoxyphenyl)sulfonyl)amino)phenyl)ethenyl)pyridine 1-oxide

7. (e)-4-[2-[2-[n-acetyl-n-[(4-methoxyphenyl)sulfonyl]amino]phenyl]ethenyl]pyridine 1-oxide

8. Acetamide, N-((4-methoxyphenyl)sulfonyl)-n-(2-((1e)-2-(1-oxido-4-pyridinyl)ethenyl)phenyl)-

9. Hmn 214

10. N-(4-methoxyphenyl)sulfonyl-n-[2-[(e)-2-(1-oxidopyridin-1-ium-4-yl)ethenyl]phenyl]acetamide

11. Unii-94e9ur0rfr

12. (e)-4-[2-[2-[n-acetyl-n-[(p-methoxyphenyl)sulfonyl]amino]phenyl]ethenyl]pyridine 1-oxide

13. N-((4-methoxyphenyl)sulfonyl)-n-(2-((1e)-2-(1-oxido-4-pyridinyl)ethenyl)phenyl)-acetamide

14. N-[(4-methoxyphenyl)sulfonyl]-n-[2-[(1e)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]-acetamide

15. Acetamide, N-[(4-methoxyphenyl)sulfonyl]-n-[2-[(1e)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]-

16. Mls006011062

17. Schembl5173713

18. Schembl5173720

19. Chembl3991927

20. Chebi:91440

21. Bcpp000212

22. Dtxsid701025981

23. Zinc602090

24. Ex-a1158

25. Mfcd12756255

26. Nsc800767

27. S1485

28. Akos027270086

29. Bcp9000762

30. Ccg-268936

31. Cs-0202

32. Nsc-800767

33. (e)-4-(2-(2-(n-acetyl-n-(4-methoxybenzenesulfonyl)amino)stilbazole)) 1-oxide

34. Ac-32847

35. As-74407

36. Hy-12045

37. Smr004702854

38. Sw219842-1

39. A811525

40. Sr-03000003276

41. Sr-03000003276-1

42. Brd-k70511574-001-01-0

43. Q27271675

44. 4-[(1e)-2-{2-[n-(4-methoxybenzenesulfonyl)acetamido]phenyl}ethenyl]pyridin-1-ium-1-olate

45. Acetamide, N-((4-methoxyphenyl)sulfonyl)-n-(2-(2-(1-oxido-4-pyridinyl)ethenyl)phenyl)-, (e)-

46. N-(4-methoxyphenyl)sulfonyl-n-[2-[(e)-2-(1-oxidanidylpyridin-1-ium-4-yl)ethenyl]phenyl]ethanamide

47. N-(4-methoxyphenyl)sulfonyl-n-[2-[(e)-2-(1-oxido-4-pyridin-1-iumyl)ethenyl]phenyl]acetamide

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₀N₂O₅S
Molecular Weight	424.5 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	424.10929292 g/mol
Monoisotopic Mass	424.10929292 g/mol
Topological Polar Surface Area	97.5 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	689
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1