1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

C13H17ClN2O2S — CID 65318853

IUPAC1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESO=S(=O)(c1cccnc1Cl)N1CCCC2CCCC21
InChIInChI=1S/C13H17ClN2O2S/c14-13-12(7-2-8-15-13)19(17,18)16-9-3-5-10-4-1-6-11(10)16/h2,7-8,10-11H,1,3-6,9H2
InChIKeyQBYJJGQNOJFKDR-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.69
Rot. Bonds2

About 1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine

1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (PubChem CID 65318853) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
PubChem CID65318853
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
SMILESO=S(=O)(c1cccnc1Cl)N1CCCC2CCCC21
InChIInChI=1S/C13H17ClN2O2S/c14-13-12(7-2-8-15-13)19(17,18)16-9-3-5-10-4-1-6-11(10)16/h2,7-8,10-11H,1,3-6,9H2
InChIKeyQBYJJGQNOJFKDR-UHFFFAOYSA-N
XLogP2.69
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine (CID 65318853) is 1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is O=S(=O)(c1cccnc1Cl)N1CCCC2CCCC21.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
The InChIKey is QBYJJGQNOJFKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c14-13-12(7-2-8-15-13)19(17,18)16-9-3-5-10-4-1-6-11(10)16/h2,7-8,10-11H,1,3-6,9H2.
What are the key properties of 1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine?
1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine has a molecular weight of 300.81 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)sulfonyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine is sourced from PubChem (CID 65318853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).