(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone

C15H17F2NO3S — CID 129373883

IUPAC(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1c(F)cccc1F
InChIInChI=1S/C15H17F2NO3S/c1-22(20,21)11-7-9-5-6-10(8-11)18(9)15(19)14-12(16)3-2-4-13(14)17/h2-4,9-11H,5-8H2,1H3/t9-,10+,11?
InChIKeyLREAAXJNPSTYGT-ZACCUICWSA-N
MW329.37 g/mol
LogP2.14
Rot. Bonds2

About (2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone

(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 129373883) has the molecular formula C15H17F2NO3S and a molecular weight of 329.37 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID129373883
Molecular FormulaC15H17F2NO3S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1c(F)cccc1F
InChIInChI=1S/C15H17F2NO3S/c1-22(20,21)11-7-9-5-6-10(8-11)18(9)15(19)14-12(16)3-2-4-13(14)17/h2-4,9-11H,5-8H2,1H3/t9-,10+,11?
InChIKeyLREAAXJNPSTYGT-ZACCUICWSA-N
XLogP2.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 129373883) is (2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone is CS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1c(F)cccc1F.
What is the InChIKey of (2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is LREAAXJNPSTYGT-ZACCUICWSA-N. The full InChI is InChI=1S/C15H17F2NO3S/c1-22(20,21)11-7-9-5-6-10(8-11)18(9)15(19)14-12(16)3-2-4-13(14)17/h2-4,9-11H,5-8H2,1H3/t9-,10+,11?.
What are the key properties of (2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 329.37 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 129373883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).