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CAS 1228779-96-1
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 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
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Aarti Pharmalab, earlier the pharma division of Aarti Industries, is a leading Indian manufacturer of API...
Aarti Pharmalab, earlier the pharma division of Aarti Industries, is a leading Indian manufacturer of APIs. It has dedicated facilities to manufacture HPAPIs, corticosteroids, cytotoxic & oncology products. It has 2 R&D centers & 3 cGMP plants successfully audited by the USFDA, EUGMP, EDQM, KFDA & COFEPRIS. It also offers CDMO services for generic APIs & NCEs, intermediates & key building blocks.

Note: None of the products will be supplied to countries in which this could be in conflict with existing patents. Further, any products under patent will be offered for R&D purposes only. However, the final responsibility lies with the buyer.

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Jinan Tantu Chemicals Co., Ltd. operates as a Contract Development and Manufacturing Organization (CDMO) ...
Jinan Tantu Chemicals Co., Ltd. operates as a Contract Development and Manufacturing Organization (CDMO) that serves pharmaceutical companies worldwide. Our core services include customized R&D as well as the production of small molecule pharmaceutical intermediates and Active Pharmaceutical Ingredients (APIs) for both international and domestic pharmaceutical firms. Our capabilities span from laboratory-scale kilograms to commercial ton-scale production. Additionally, we are committed to independent research and development, as well as the production and sales of high-end pharmaceutical intermediates and API products.
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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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Sandoo Pharmaceuticals and Chemcials Co.,Ltd was established in 2009, with a young and active team, located in Ningbo, China. Specializes in exporting and importing pharmaceutical intermediates and chemical products as well as active pharmaceutical ingredients.
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Suzhou Biosyntech is an R&D driven supplier for the Pharma market, the major business is on API and inter...
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Suzhou Biosyntech is an R&D driven supplier for the Pharma market, the major business is on API and inter...
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Suzhou Biosyntech is an R&D driven supplier for the Pharma market, the major business is on API and inter...
Suzhou Biosyntech is an R&D driven supplier for the Pharma market, the major business is on API and intermediates. Biosyntech has the ability to provide service from R&D development to commercial launch.
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Suzhou Biosyntech is an R&D driven supplier for the Pharma market, the major business is on API and inter...
Suzhou Biosyntech is an R&D driven supplier for the Pharma market, the major business is on API and intermediates. Biosyntech has the ability to provide service from R&D development to commercial launch.
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