2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide

C12H20F2N2O5S2 — CID 91502036

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C12H20F2N2O5S2/c1-22(18,19)15-23(20,21)12(13,14)11(17)16-8-4-6-9-5-2-3-7-10(9)16/h9-10,15H,2-8H2,1H3
InChIKeyCCHPCVOTMYFEBQ-UHFFFAOYSA-N
MW374.43 g/mol
LogP0.64
Rot. Bonds4

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide (PubChem CID 91502036) has the molecular formula C12H20F2N2O5S2 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide
PubChem CID91502036
Molecular FormulaC12H20F2N2O5S2
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CCCC2CCCCC21
InChIInChI=1S/C12H20F2N2O5S2/c1-22(18,19)15-23(20,21)12(13,14)11(17)16-8-4-6-9-5-2-3-7-10(9)16/h9-10,15H,2-8H2,1H3
InChIKeyCCHPCVOTMYFEBQ-UHFFFAOYSA-N
XLogP0.64
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide
CID 58031138
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide
CID 58031139
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-difluoro-2-(trifluoromethylsulfonylmethylsulfonyl)ethanone
CID 58100488
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide
CID 58100489
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide
CID 58100490
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100501
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 58100502
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58100584
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 58100585
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
CID 66794724
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1-(4,4-difluoropiperidin-1-yl)butan-1-one
CID 66794795
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide
CID 66827349

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-methylsulfonyl-2-oxoethanesulfonamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide (CID 91502036) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide is CS(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CCCC2CCCCC21.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide?
The InChIKey is CCHPCVOTMYFEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O5S2/c1-22(18,19)15-23(20,21)12(13,14)11(17)16-8-4-6-9-5-2-3-7-10(9)16/h9-10,15H,2-8H2,1H3.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide has a molecular weight of 374.43 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylsulfonyl-2-oxoethanesulfonamide is sourced from PubChem (CID 91502036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).