KB-0742

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Also known as: 16017-63-3, 2-[4-(phenylsulfonyl)piperazino]-1-ethanol, 2-[4-(benzenesulfonyl)piperazin-1-yl]ethanol, 2-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-ol, 2-[4-(phenylsulfonyl)piperazin-1-yl]ethanol, Bas 00623072

Molecular Formula

C₁₂H₁₈N₂O₃S

Molecular Weight

270.35 g/mol

InChI Key

WUPAFAQQVCZXOD-UHFFFAOYSA-N

1 2D Structure

KB-0742

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(benzenesulfonyl)piperazin-1-yl]ethanol

2.1.2 InChI

InChI=1S/C12H18N2O3S/c15-11-10-13-6-8-14(9-7-13)18(16,17)12-4-2-1-3-5-12/h1-5,15H,6-11H2

2.1.3 InChI Key

WUPAFAQQVCZXOD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCN1CCO)S(=O)(=O)C2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 16017-63-3

2. 2-[4-(phenylsulfonyl)piperazino]-1-ethanol

3. 2-[4-(benzenesulfonyl)piperazin-1-yl]ethanol

4. 2-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-ol

5. 2-[4-(phenylsulfonyl)piperazin-1-yl]ethanol

6. Bas 00623072

7. 2-(4-benzenesulfonyl-piperazin-1-yl)-ethanol

8. 1-piperazineethanol, 4-(phenylsulfonyl)-

9. Timtec1_002928

10. 1-(2-hydroxyethyl)-4-(phenylsulfonyl)piperazine

11. Oprea1_453562

12. Oprea1_770905

13. Mls001209462

14. Chembl257075

15. Schembl10979638

16. Dtxsid60349927

17. Hms1542f02

18. Hms2836h13

19. Mfcd01211968

20. Stk049042

21. Zinc19805488

22. Akos002910098

23. Smr000514808

24. Cs-0156056

25. Ft-0681155

26. 2-[4-(phenylsulfonyl)-1-piperazinyl]ethanol

27. D83850

28. Ag-690/11632137

29. Sr-01000325910

30. J-505863

31. Sr-01000325910-1

32. Brd-k03331866-001-01-2

2.3 Create Date

2005-07-07

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈N₂O₃S
Molecular Weight	270.35 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	270.10381361 g/mol
Monoisotopic Mass	270.10381361 g/mol
Topological Polar Surface Area	69.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	339
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