3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane

C11H12BrClN2O3S — CID 66369806

IUPAC3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1cc(Br)cnc1Cl)N1CC2CCC(C1)O2
InChIInChI=1S/C11H12BrClN2O3S/c12-7-3-10(11(13)14-4-7)19(16,17)15-5-8-1-2-9(6-15)18-8/h3-4,8-9H,1-2,5-6H2
InChIKeyPNPIARYAMKGONS-UHFFFAOYSA-N
MW367.65 g/mol
LogP2.05
Rot. Bonds2

About 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane

3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 66369806) has the molecular formula C11H12BrClN2O3S and a molecular weight of 367.65 g/mol. Its IUPAC name is 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID66369806
Molecular FormulaC11H12BrClN2O3S
Molecular Weight367.65 g/mol
Exact Mass365.94
IUPAC Name3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane
SMILESO=S(=O)(c1cc(Br)cnc1Cl)N1CC2CCC(C1)O2
InChIInChI=1S/C11H12BrClN2O3S/c12-7-3-10(11(13)14-4-7)19(16,17)15-5-8-1-2-9(6-15)18-8/h3-4,8-9H,1-2,5-6H2
InChIKeyPNPIARYAMKGONS-UHFFFAOYSA-N
XLogP2.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.65
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 66369806) is 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane is O=S(=O)(c1cc(Br)cnc1Cl)N1CC2CCC(C1)O2.
What is the InChIKey of 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is PNPIARYAMKGONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O3S/c12-7-3-10(11(13)14-4-7)19(16,17)15-5-8-1-2-9(6-15)18-8/h3-4,8-9H,1-2,5-6H2.
What are the key properties of 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane?
3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 367.65 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66369806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).