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CAS 1228779-96-1
PharmaCompass
CAS 1228779-96-1
Also known as: 1228779-96-1, 3-nitro-4-(((tetrahydro-2h-pyran-4-yl)methyl)amino)benzenesulfonamide, 3-nitro-4-((tetrahydro-2h-pyran-4-yl)methylamino)benzenesulfonamide, Ak173680, 3-nitro-4-[[(tetrahydro-2h-pyran-4-yl)methyl]amino]benzenesulfonamide, Schembl523815
Molecular Formula
C12H17N3O5S
Molecular Weight
315.344  g/mol
InChI Key
HNQRHNYBVWICKB-UHFFFAOYSA-N

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 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1228779-96-1

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

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

4. Ak173680

5. 3-nitro-4-[[(tetrahydro-2h-pyran-4-yl)methyl]amino]benzenesulfonamide

6. Schembl523815

7. Hnqrhnybvwickb-uhfffaoysa-n

8. Molport-039-063-203

9. Mfcd28142285

10. Zinc88267596

11. Akos025396108

12. Ds-8523

13. Ks-0000066r

14. Ft-0700759

15. 3-nitro-4-[(oxan-4-ylmethyl)amino]benzene-1-sulfonamide

16. 3-nitro-4-[(oxan-4-ylmethyl)amino]benzenesulfonamide

2.3 Create Date
2012-08-08
3 Chemical and Physical Properties
Molecular Weight 315.344 g/mol
Molecular Formula C12H17N3O5S
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass315.089 g/mol
Monoisotopic Mass315.089 g/mol
Topological Polar Surface Area136 A^2
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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