(1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane

C13H17ClN2O3S — CID 167989378

IUPAC(1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane
SMILESCOC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccncc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-19-11-6-9-2-3-10(7-11)16(9)20(17,18)13-4-5-15-8-12(13)14/h4-5,8-11H,2-3,6-7H2,1H3/t9-,10+,11?
InChIKeyUFWSFXUZSWZRDD-ZACCUICWSA-N
MW316.81 g/mol
LogP2.07
Rot. Bonds3

About (1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane

(1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane (PubChem CID 167989378) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is (1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane
PubChem CID167989378
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name(1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane
SMILESCOC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccncc1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-19-11-6-9-2-3-10(7-11)16(9)20(17,18)13-4-5-15-8-12(13)14/h4-5,8-11H,2-3,6-7H2,1H3/t9-,10+,11?
InChIKeyUFWSFXUZSWZRDD-ZACCUICWSA-N
XLogP2.07
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane (CID 167989378) is (1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane is COC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccncc1Cl.
What is the InChIKey of (1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane?
The InChIKey is UFWSFXUZSWZRDD-ZACCUICWSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-19-11-6-9-2-3-10(7-11)16(9)20(17,18)13-4-5-15-8-12(13)14/h4-5,8-11H,2-3,6-7H2,1H3/t9-,10+,11?.
What are the key properties of (1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane has a molecular weight of 316.81 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(3-chloro-4-pyridinyl)sulfonyl]-3-methoxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 167989378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).