[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide

C12H19F2N2O5S2- — CID 58100489

IUPAC[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide
SMILESCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H19F2N2O5S2/c1-22(18,19)15-23(20,21)12(13,14)11(17)16-7-6-9-4-2-3-5-10(9)8-16/h9-10H,2-8H2,1H3/q-1
InChIKeyZDJUSHDLMQRAGW-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.28
Rot. Bonds4

About [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide (PubChem CID 58100489) has the molecular formula C12H19F2N2O5S2- and a molecular weight of 373.42 g/mol. Its IUPAC name is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide.

Molecular Properties

Compound Name[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide
PubChem CID58100489
Molecular FormulaC12H19F2N2O5S2-
Molecular Weight373.42 g/mol
Exact Mass373.07
IUPAC Name[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide
SMILESCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H19F2N2O5S2/c1-22(18,19)15-23(20,21)12(13,14)11(17)16-7-6-9-4-2-3-5-10(9)8-16/h9-10H,2-8H2,1H3/q-1
InChIKeyZDJUSHDLMQRAGW-UHFFFAOYSA-N
XLogP1.28
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide with MolForge

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Related Compounds

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(4,4-difluoropiperidin-1-yl)butan-1-one
CID 49838032
[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
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
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethanesulfonyl fluoride
CID 58100593
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1-(3,3-difluoropiperidin-1-yl)butan-1-one
CID 66794437
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-fluoro-N-methylsulfonyl-1-oxopropane-2-sulfonamide
CID 66827349
2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 68556205

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide?
The IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide (CID 58100489) is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide.
What is the SMILES notation for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide?
The canonical SMILES for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide is CS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(=O)N1CCC2CCCCC2C1.
What is the InChIKey of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide?
The InChIKey is ZDJUSHDLMQRAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N2O5S2/c1-22(18,19)15-23(20,21)12(13,14)11(17)16-7-6-9-4-2-3-5-10(9)8-16/h9-10H,2-8H2,1H3/q-1.
What are the key properties of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide?
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide has a molecular weight of 373.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 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-1H-isoquinolin-2-yl)-1,1-difluoro-2-oxoethyl]sulfonyl-methylsulfonylazanide is sourced from PubChem (CID 58100489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).