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Nitroso Sulphamethoxazole

Nitroso Sulphamethoxazole

Synopsis, Chemistry

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Also known as: 131549-85-4, 4-nitroso sulfamethoxazole, Nitrososulfamethoxazole, Nitroso sulphamethoxazole, Smx-no, N-(5-methyl-3-isoxazolyl)-4-nitrosobenzenesulfonamide

Molecular Formula

C₁₀H₉N₃O₄S

Molecular Weight

267.26 g/mol

InChI Key

GHNQGDUYHCZZPT-UHFFFAOYSA-N

FDA UNII

KK4E4D7F9Y

1 2D Structure

Nitroso Sulphamethoxazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(5-methyl-1,2-oxazol-3-yl)-4-nitrosobenzenesulfonamide

2.1.2 InChI

InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)

2.1.3 InChI Key

GHNQGDUYHCZZPT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=O

2.2 Other Identifiers

2.2.1 UNII

KK4E4D7F9Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 131549-85-4

2. 4-nitroso Sulfamethoxazole

3. Nitrososulfamethoxazole

4. Nitroso Sulphamethoxazole

5. Smx-no

6. N-(5-methyl-3-isoxazolyl)-4-nitrosobenzenesulfonamide

7. N-(5-methyl-1,2-oxazol-3-yl)-4-nitrosobenzenesulfonamide

8. 4-nitroso Sulfamethoxazole, > 90%

9. Kk4e4d7f9y

10. Benzenesulfonamide, N-(5-methyl-3-isoxazolyl)-4-nitroso-

11. Chebi:53017

12. N-(5-methylisoxazol-3-yl)-4-nitrosobenzenesulfonamide

13. Epitope Id:115001

14. Unii-kk4e4d7f9y

15. Chembl3827762

16. Dtxsid60157105

17. Zinc5138878

18. Akos030239892

19. 4-nitroso Sulfamethoxazole, > 90per Cent

20. Ft-0672999

21. 4-nitrososulfamethoxazole, Analytical Standard

22. C90154

23. J-006022

24. 4-nitroso-n-(5-methyl-3-isoxazolyl)benzenesulfonamide

25. Q27123889

26. N-(5-methyl-1,2-oxazol-3-yl)-4-nitrosobenzene-1-sulfonamide

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉N₃O₄S
Molecular Weight	267.26 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	267.03137695 g/mol
Monoisotopic Mass	267.03137695 g/mol
Topological Polar Surface Area	110 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	386
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

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

4-Nitrososulfamethoxazole has known human metabolites that include [(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-oxoazanium.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560