6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane

C14H19NO2S — CID 613677

IUPAC6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2CC3CCCC2C3)cc1
InChIInChI=1S/C14H19NO2S/c1-11-5-7-14(8-6-11)18(16,17)15-10-12-3-2-4-13(15)9-12/h5-8,12-13H,2-4,9-10H2,1H3
InChIKeyJLWCRSGTBCGNOC-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.56
Rot. Bonds2

About 6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane

6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane (PubChem CID 613677) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
PubChem CID613677
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane
SMILESCc1ccc(S(=O)(=O)N2CC3CCCC2C3)cc1
InChIInChI=1S/C14H19NO2S/c1-11-5-7-14(8-6-11)18(16,17)15-10-12-3-2-4-13(15)9-12/h5-8,12-13H,2-4,9-10H2,1H3
InChIKeyJLWCRSGTBCGNOC-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of 6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane (CID 613677) is 6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for 6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for 6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane is Cc1ccc(S(=O)(=O)N2CC3CCCC2C3)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane?
The InChIKey is JLWCRSGTBCGNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11-5-7-14(8-6-11)18(16,17)15-10-12-3-2-4-13(15)9-12/h5-8,12-13H,2-4,9-10H2,1H3.
What are the key properties of 6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane?
6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane has a molecular weight of 265.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 613677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).