3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane

C14H19ClN2O2S — CID 63764206

IUPAC3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCc1ccccn1)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C14H19ClN2O2S/c15-11-9-13-4-5-14(10-11)17(13)20(18,19)8-6-12-3-1-2-7-16-12/h1-3,7,11,13-14H,4-6,8-10H2
InChIKeyREAXFVURBPSYTP-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.19
Rot. Bonds4

About 3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane

3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane (PubChem CID 63764206) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane
PubChem CID63764206
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCc1ccccn1)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C14H19ClN2O2S/c15-11-9-13-4-5-14(10-11)17(13)20(18,19)8-6-12-3-1-2-7-16-12/h1-3,7,11,13-14H,4-6,8-10H2
InChIKeyREAXFVURBPSYTP-UHFFFAOYSA-N
XLogP2.19
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(azetidin-3-yl)-4-(2-pyridin-2-ylethylsulfonyl)piperazine
CID 66202357
(2R,4R)-4-hydroxy-1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 79000801
5-(2-pyridin-2-ylethylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66213179
1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-amine
CID 60864901
1-(2-pyridin-2-ylethylsulfonyl)azetidin-3-ol
CID 63106619
(3S)-1-(2-pyridin-2-ylethylsulfonyl)pyrrolidin-3-ol
CID 79030740
[1-(2-pyridin-2-ylethylsulfonyl)piperidin-4-yl]methanol
CID 54878771
2-methyl-1-(2-pyridin-2-ylethylsulfonyl)piperidine-4-carboxylic acid
CID 106742336
2-[2-[3-(chloromethyl)piperidin-1-yl]sulfonylethyl]pyridine
CID 63397714
N-[[(1S,5R)-8-(2-phenylethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrimidin-2-amine
CID 69414535
methyl 1-(2-pyridin-2-ylethylsulfonyl)pyrrolidine-2-carboxylate
CID 60865617
2-[2-[3-(2-chloroethyl)piperidin-1-yl]sulfonylethyl]pyridine
CID 63400545

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane (CID 63764206) is 3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane is O=S(=O)(CCc1ccccn1)N1C2CCC1CC(Cl)C2.
What is the InChIKey of 3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is REAXFVURBPSYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c15-11-9-13-4-5-14(10-11)17(13)20(18,19)8-6-12-3-1-2-7-16-12/h1-3,7,11,13-14H,4-6,8-10H2.
What are the key properties of 3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane?
3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 314.84 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(2-pyridin-2-ylethylsulfonyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63764206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).