1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide

C13H19F5N2O5S2 — CID 58100477

IUPAC1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C13H19F5N2O5S2/c1-10(2)4-8-5-11(3,6-10)7-20(8)9(21)12(14,15)26(22,23)19-27(24,25)13(16,17)18/h8,19H,4-7H2,1-3H3
InChIKeyDMXFAXQEHTUREM-UHFFFAOYSA-N
MW442.43 g/mol
LogP1.78
Rot. Bonds4

About 1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide

1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide (PubChem CID 58100477) has the molecular formula C13H19F5N2O5S2 and a molecular weight of 442.43 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide
PubChem CID58100477
Molecular FormulaC13H19F5N2O5S2
Molecular Weight442.43 g/mol
Exact Mass442.07
IUPAC Name1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C13H19F5N2O5S2/c1-10(2)4-8-5-11(3,6-10)7-20(8)9(21)12(14,15)26(22,23)19-27(24,25)13(16,17)18/h8,19H,4-7H2,1-3H3
InChIKeyDMXFAXQEHTUREM-UHFFFAOYSA-N
XLogP1.78
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide?
The IUPAC name of 1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide (CID 58100477) is 1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide.
What is the SMILES notation for 1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide?
The canonical SMILES for 1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide is CC1(C)CC2CC(C)(CN2C(=O)C(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of 1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide?
The InChIKey is DMXFAXQEHTUREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5N2O5S2/c1-10(2)4-8-5-11(3,6-10)7-20(8)9(21)12(14,15)26(22,23)19-27(24,25)13(16,17)18/h8,19H,4-7H2,1-3H3.
What are the key properties of 1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide?
1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide has a molecular weight of 442.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-N-(trifluoromethylsulfonyl)-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethanesulfonamide is sourced from PubChem (CID 58100477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).