3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane

C11H13BrN2O3S — CID 66370500

IUPAC3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1cncc(Br)c1)N1CC2CCC(C1)O2
InChIInChI=1S/C11H13BrN2O3S/c12-8-3-11(5-13-4-8)18(15,16)14-6-9-1-2-10(7-14)17-9/h3-5,9-10H,1-2,6-7H2
InChIKeyWZNREYKXHYLAFT-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.40
Rot. Bonds2

About 3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66370500) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66370500
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1cncc(Br)c1)N1CC2CCC(C1)O2
InChIInChI=1S/C11H13BrN2O3S/c12-8-3-11(5-13-4-8)18(15,16)14-6-9-1-2-10(7-14)17-9/h3-5,9-10H,1-2,6-7H2
InChIKeyWZNREYKXHYLAFT-UHFFFAOYSA-N
XLogP1.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 66370500) is 3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane is O=S(=O)(c1cncc(Br)c1)N1CC2CCC(C1)O2.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is WZNREYKXHYLAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c12-8-3-11(5-13-4-8)18(15,16)14-6-9-1-2-10(7-14)17-9/h3-5,9-10H,1-2,6-7H2.
What are the key properties of 3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 333.21 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66370500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).