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

C12H20F2N2O5S2 — CID 58031139

IUPAC2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H20F2N2O5S2/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/h9-10,15H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyKLOWUPLZKWPOQQ-ZJUUUORDSA-N
MW374.43 g/mol
LogP0.50
Rot. Bonds4

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

2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide (PubChem CID 58031139) has the molecular formula C12H20F2N2O5S2 and a molecular weight of 374.43 g/mol. Its IUPAC name is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide
PubChem CID58031139
Molecular FormulaC12H20F2N2O5S2
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Name2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide
SMILESCS(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C12H20F2N2O5S2/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/h9-10,15H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyKLOWUPLZKWPOQQ-ZJUUUORDSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide 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-(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
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-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide?
The IUPAC name of 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) is 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide.
What is the SMILES notation for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide?
The canonical SMILES for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide is CS(=O)(=O)NS(=O)(=O)C(F)(F)C(=O)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide?
The InChIKey is KLOWUPLZKWPOQQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20F2N2O5S2/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/h9-10,15H,2-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide?
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide has a molecular weight of 374.43 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-N-methylsulfonyl-2-oxoethanesulfonamide is sourced from PubChem (CID 58031139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).