Porton Pharma Solutions

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

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CAS Number

1375470-88-4

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About the Company

Porton Pharma Solutions Ltd. was founded in 2005, & the company's stock was successfully listed in Shenzh...

Porton Pharma Solutions Ltd. was founded in 2005, & the company's stock was successfully listed in Shenzhen Stock Exchange in 2014. Our R&D, manufacturing & operation facilities are located in China, Slovenia, the US, Belgium, Switzerland, Denmark, with more than 6000 employees worldwide. Porton leads the way with its excellent CDMO services, but also supplies APIs & intermediates for the treatment of critical diseases such as HIV/AIDS, diabetes, cancer, & influenza. Our Process Technology Centers & WHO/USFDA/EMA/PDMA/NMPA-inspected Facilities feature state-of-the-art equipment, highly flexible cGMP-compliant production assets.

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