CAS 51765-51-6

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Also known as: 51765-51-6, (2-phenoxy)methylsulfonylaniline, 2-phenoxymethanesulfonanilide, N-(2-phenoxyphenyl)methanesulphonamide, Mls000113923, Nimesulide impurity b

Molecular Formula

C₁₃H₁₃NO₃S

Molecular Weight

263.31 g/mol

InChI Key

WSFHNGGYRUTXFN-UHFFFAOYSA-N

1 2D Structure

CAS 51765-51-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2-phenoxyphenyl)methanesulfonamide

2.1.2 InChI

InChI=1S/C13H13NO3S/c1-18(15,16)14-12-9-5-6-10-13(12)17-11-7-3-2-4-8-11/h2-10,14H,1H3

2.1.3 InChI Key

WSFHNGGYRUTXFN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)NC1=CC=CC=C1OC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 51765-51-6

2. (2-phenoxy)methylsulfonylaniline

3. 2-phenoxymethanesulfonanilide

4. N-(2-phenoxyphenyl)methanesulphonamide

5. Mls000113923

6. Nimesulide Impurity B

7. 2-phenoxymethanesulfoanilide

8. Cambridge Id 7303009

9. 2'phenoxymethanesulfonanilide

10. Oprea1_424323

11. Schembl8719438

12. Chembl1550604

13. Dtxsid40966070

14. Hms2186j19

15. Zinc383567

16. Bca76551

17. Einecs 257-399-1

18. Mfcd03389778

19. Stk422003

20. Akos003273323

21. Nimesulide Impurity-b (ep/bp)

22. N-[2-(phenoxy)phenyl]methanesulfonamide

23. As-15109

24. Smr000109813

25. Cs-0150121

26. A871194

27. Ao-548/13411005

28. Sr-01000258076

29. Q-200315

30. Sr-01000258076-1

2.3 Create Date

2005-07-09

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃NO₃S
Molecular Weight	263.31 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	263.06161445 g/mol
Monoisotopic Mass	263.06161445 g/mol
Topological Polar Surface Area	63.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	344
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