Please Wait
Applying Filters...
Menu
Xls
2D Structure
Also known as: 1228779-96-1, 3-nitro-4-((tetrahydro-2h-pyran-4-yl)methylamino)benzenesulfonamide, 3-nitro-4-[[(tetrahydro-2h-pyran-4-yl)methyl]amino]benzenesulfonamide, 5i2eu37urs, 3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide, Mfcd28142285
Molecular Formula
C12H17N3O5S
Molecular Weight
315.35  g/mol
InChI Key
HNQRHNYBVWICKB-UHFFFAOYSA-N
FDA UNII
5I2EU37URS

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide
2.1.2 InChI
InChI=1S/C12H17N3O5S/c13-21(18,19)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19)
2.1.3 InChI Key
HNQRHNYBVWICKB-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1COCCC1CNC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
5I2EU37URS
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1228779-96-1

2. 3-nitro-4-((tetrahydro-2h-pyran-4-yl)methylamino)benzenesulfonamide

3. 3-nitro-4-[[(tetrahydro-2h-pyran-4-yl)methyl]amino]benzenesulfonamide

4. 5i2eu37urs

5. 3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide

6. Mfcd28142285

7. 3-nitro-4-[(oxan-4-ylmethyl)amino]benzene-1-sulfonamide

8. 3-nitro-4-[[(tetrahydropyran-4-yl)methyl]amino]benzenesulfonamide

9. 3-nitro-4-(((tetrahydro-2h-pyran-4-yl) Methyl) Amino)benzenesulfonamide

10. 3-nitro-4-(((tetrahydro-2h-pyran-4-yl) Methyl)amino) Benzene Sulfonamide

11. Benzenesulfonamide, 3-nitro-4-(((tetrahydro-2h-pyran-4-yl)methyl)amino)-

12. Benzenesulfonamide, 3-nitro-4-[[(tetrahydro-2h-pyran-4-yl)methyl]amino]-

13. Unii-5i2eu37urs

14. Schembl523815

15. Bcp15140

16. Zinc88267596

17. Akos025396108

18. Ds-8523

19. Sb17744

20. Da-25530

21. Sy099616

22. Cs-0010860

23. Ft-0700759

24. P14543

25. 3-nitro-4-[(oxan-4-ylmethyl)amino]benzene-1-sulfonamide;thp-sulfonamide;abt-199 Intermedate3

2.4 Create Date
2012-08-08
3 Chemical and Physical Properties
Molecular Weight 315.35 g/mol
Molecular Formula C12H17N3O5S
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass315.08889182 g/mol
Monoisotopic Mass315.08889182 g/mol
Topological Polar Surface Area136 Ų
Heavy Atom Count21
Formal Charge0
Complexity453
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1