2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide

C12H17F5N2O6S2 — CID 162559660

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
SMILESO=C(N1CCCC2CCCCC21)C(F)(F)S(=O)(=O)N(O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F5N2O6S2/c13-11(14,26(22,23)19(21)27(24,25)12(15,16)17)10(20)18-7-3-5-8-4-1-2-6-9(8)18/h8-9,21H,1-7H2
InChIKeyNBOBLLQKBZOIGY-UHFFFAOYSA-N
MW444.40 g/mol
LogP1.63
Rot. Bonds4

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide (PubChem CID 162559660) has the molecular formula C12H17F5N2O6S2 and a molecular weight of 444.40 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
PubChem CID162559660
Molecular FormulaC12H17F5N2O6S2
Molecular Weight444.40 g/mol
Exact Mass444.04
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
SMILESO=C(N1CCCC2CCCCC21)C(F)(F)S(=O)(=O)N(O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F5N2O6S2/c13-11(14,26(22,23)19(21)27(24,25)12(15,16)17)10(20)18-7-3-5-8-4-1-2-6-9(8)18/h8-9,21H,1-7H2
InChIKeyNBOBLLQKBZOIGY-UHFFFAOYSA-N
XLogP1.63
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide (CID 162559660) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide is O=C(N1CCCC2CCCCC21)C(F)(F)S(=O)(=O)N(O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide?
The InChIKey is NBOBLLQKBZOIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5N2O6S2/c13-11(14,26(22,23)19(21)27(24,25)12(15,16)17)10(20)18-7-3-5-8-4-1-2-6-9(8)18/h8-9,21H,1-7H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide has a molecular weight of 444.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-hydroxy-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide is sourced from PubChem (CID 162559660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).