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Also known as: 42137-88-2, N,n-bis(2-chloroethyl)-4-methylbenzenesulfonamide, N,n-bis(2-chloroethyl)-p-toluenesulphonamide, Mfcd00018944, N,n-bis(.beta.-chloroethyl)-p-toluenesulfonamide, Benzenesulfonamide, n,n-bis(2-chloroethyl)-4-methyl-
Molecular Formula
C11H15Cl2NO2S
Molecular Weight
296.2  g/mol
InChI Key
PTVBBIMKLOMGSY-UHFFFAOYSA-N

CAS 42137-88-2
1 2D Structure

CAS 42137-88-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N,N-bis(2-chloroethyl)-4-methylbenzenesulfonamide
2.1.2 InChI
InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
2.1.3 InChI Key
PTVBBIMKLOMGSY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CCCl)CCCl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 42137-88-2

2. N,n-bis(2-chloroethyl)-4-methylbenzenesulfonamide

3. N,n-bis(2-chloroethyl)-p-toluenesulphonamide

4. Mfcd00018944

5. N,n-bis(.beta.-chloroethyl)-p-toluenesulfonamide

6. Benzenesulfonamide, N,n-bis(2-chloroethyl)-4-methyl-

7. N,n-bis(2-chloroethyl)-p-toluenesulfonamide, Technical Grade 90per Cent

8. Nsc49364

9. Einecs 255-677-7

10. Schembl398044

11. Dtxsid20194970

12. Zinc156537

13. Act03803

14. Amy24784

15. Nsc 49364

16. Nsc-49364

17. Akos003348366

18. Ds-4657

19. Sb82577

20. Angc-42137-88-2

21. Db-050855

22. B4059

23. Cs-0153042

24. Ft-0629408

25. N,n-bis(2-chloroethyl)-4-toluenesulfonamide

26. N,n-bis-(2-chloroethyl)-para-toluene Sulfonamide

27. N,n-bis(2'-chloroethyl)-4-methylbenzenesulfonamide

28. N,n-bis(2-chloroethyl)-4-methylbenzene Sulfonamide

29. N,n-bis(2-chloroethyl)-4-methylbenzene Sulphonamide

30. N,n-bis-(2-chloro-ethyl)-4-methyl-benzenesulfonamide

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 296.2 g/mol
Molecular Formula C11H15Cl2NO2S
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass295.0200553 g/mol
Monoisotopic Mass295.0200553 g/mol
Topological Polar Surface Area45.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity302
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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