CAS 85952-29-0

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BUILDING BLOCK

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4 Related Intermediates

Chemistry

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Also known as: 85952-29-0, N-methyl-4-nitrotoluenesulphonamide, N-methyl-4-nitrobenzenemethanesulfonamide, Mfcd00277775, N-methyl-4-nitrobenzenemethanesulphonamide, N-methyl-(4-nitrophenyl)methanesulfonamide

Molecular Formula

C₈H₁₀N₂O₄S

Molecular Weight

230.24 g/mol

InChI Key

KZWPBAASZYQWIV-UHFFFAOYSA-N

1 2D Structure

CAS 85952-29-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-methyl-1-(4-nitrophenyl)methanesulfonamide

2.1.2 InChI

InChI=1S/C8H10N2O4S/c1-9-15(13,14)6-7-2-4-8(5-3-7)10(11)12/h2-5,9H,6H2,1H3

2.1.3 InChI Key

KZWPBAASZYQWIV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNS(=O)(=O)CC1=CC=C(C=C1)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 85952-29-0

2. N-methyl-4-nitrotoluenesulphonamide

3. N-methyl-4-nitrobenzenemethanesulfonamide

4. Mfcd00277775

5. N-methyl-4-nitrobenzenemethanesulphonamide

6. N-methyl-(4-nitrophenyl)methanesulfonamide

7. Maybridge1_006642

8. Oprea1_403711

9. Schembl3001018

10. Hms560f20

11. Zinc86328

12. Dtxsid10351555

13. Ccg-47497

14. Akos009232330

15. As-7011

16. Cs-w012959

17. Ac-11071

18. N-methyl-4-nitro-alpha-toluenesulfonamide

19. Sy262157

20. {4-nitrophenyl}-n-methylmethanesulfonamide

21. Ft-0642018

22. N-methyl-4-nitro- Alpha -toluenesulfonamide

23. F30190

24. 952m290

25. A841503

26. Ar-011/42531535

27. Sr-01000637105-1

2.3 Create Date

2005-07-07

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₀N₂O₄S
Molecular Weight	230.24 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	100
Heavy Atom Count	15
Formal Charge	0
Complexity	309
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