1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide

C16H23FN2O2S — CID 128775373

IUPAC1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide
SMILESC[C@H](NS(=O)(=O)CC12CCC(CC1)CC2)c1cncc(F)c1
InChIInChI=1S/C16H23FN2O2S/c1-12(14-8-15(17)10-18-9-14)19-22(20,21)11-16-5-2-13(3-6-16)4-7-16/h8-10,12-13,19H,2-7,11H2,1H3/t12-,13?,16?/m0/s1
InChIKeyRTVNLHUHESPNGY-FUJMWEONSA-N
MW326.44 g/mol
LogP3.17
Rot. Bonds5

About 1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide

1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide (PubChem CID 128775373) has the molecular formula C16H23FN2O2S and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide
PubChem CID128775373
Molecular FormulaC16H23FN2O2S
Molecular Weight326.44 g/mol
Exact Mass326.15
IUPAC Name1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide
SMILESC[C@H](NS(=O)(=O)CC12CCC(CC1)CC2)c1cncc(F)c1
InChIInChI=1S/C16H23FN2O2S/c1-12(14-8-15(17)10-18-9-14)19-22(20,21)11-16-5-2-13(3-6-16)4-7-16/h8-10,12-13,19H,2-7,11H2,1H3/t12-,13?,16?/m0/s1
InChIKeyRTVNLHUHESPNGY-FUJMWEONSA-N
XLogP3.17
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide?
The IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide (CID 128775373) is 1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide?
The canonical SMILES for 1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide is C[C@H](NS(=O)(=O)CC12CCC(CC1)CC2)c1cncc(F)c1.
What is the InChIKey of 1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide?
The InChIKey is RTVNLHUHESPNGY-FUJMWEONSA-N. The full InChI is InChI=1S/C16H23FN2O2S/c1-12(14-8-15(17)10-18-9-14)19-22(20,21)11-16-5-2-13(3-6-16)4-7-16/h8-10,12-13,19H,2-7,11H2,1H3/t12-,13?,16?/m0/s1.
What are the key properties of 1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide?
1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide has a molecular weight of 326.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[2.2.2]octanyl)-N-[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]methanesulfonamide is sourced from PubChem (CID 128775373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).