CAS 1228779-96-1

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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

CAS 1228779-96-1

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 Formula	C₁₂H₁₇N₃O₅S
Molecular Weight	315.35 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	315.08889182 g/mol
Monoisotopic Mass	315.08889182 g/mol
Topological Polar Surface Area	136 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	453
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