2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide

C12H17F5N2O5S2 — CID 68556205

IUPAC2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
SMILESO=C(N1CCC2CCCC[C@@H]2C1)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F5N2O5S2/c13-11(14,25(21,22)18-26(23,24)12(15,16)17)10(20)19-6-5-8-3-1-2-4-9(8)7-19/h8-9,18H,1-7H2/t8?,9-/m1/s1
InChIKeyKQYVAGJDZDNRQQ-YGPZHTELSA-N
MW428.40 g/mol
LogP1.39
Rot. Bonds4

About 2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide

2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide (PubChem CID 68556205) has the molecular formula C12H17F5N2O5S2 and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide.

Molecular Properties

Compound Name2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
PubChem CID68556205
Molecular FormulaC12H17F5N2O5S2
Molecular Weight428.40 g/mol
Exact Mass428.05
IUPAC Name2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide
SMILESO=C(N1CCC2CCCC[C@@H]2C1)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H17F5N2O5S2/c13-11(14,25(21,22)18-26(23,24)12(15,16)17)10(20)19-6-5-8-3-1-2-4-9(8)7-19/h8-9,18H,1-7H2/t8?,9-/m1/s1
InChIKeyKQYVAGJDZDNRQQ-YGPZHTELSA-N
XLogP1.39
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide?
The IUPAC name of 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) is 2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide.
What is the SMILES notation for 2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide?
The canonical SMILES for 2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide is O=C(N1CCC2CCCC[C@@H]2C1)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide?
The InChIKey is KQYVAGJDZDNRQQ-YGPZHTELSA-N. The full InChI is InChI=1S/C12H17F5N2O5S2/c13-11(14,25(21,22)18-26(23,24)12(15,16)17)10(20)19-6-5-8-3-1-2-4-9(8)7-19/h8-9,18H,1-7H2/t8?,9-/m1/s1.
What are the key properties of 2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide?
2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide has a molecular weight of 428.40 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)ethanesulfonamide is sourced from PubChem (CID 68556205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).