1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one

C13H15NO3S — CID 68892161

IUPAC1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one
SMILESO=C1CCC2CCC1(S(=O)(=O)c1ccccc1)N2
InChIInChI=1S/C13H15NO3S/c15-12-7-6-10-8-9-13(12,14-10)18(16,17)11-4-2-1-3-5-11/h1-5,10,14H,6-9H2
InChIKeyVLCHVQLLVLKHPL-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.27
Rot. Bonds2

About 1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one

1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one (PubChem CID 68892161) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one
PubChem CID68892161
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one
SMILESO=C1CCC2CCC1(S(=O)(=O)c1ccccc1)N2
InChIInChI=1S/C13H15NO3S/c15-12-7-6-10-8-9-13(12,14-10)18(16,17)11-4-2-1-3-5-11/h1-5,10,14H,6-9H2
InChIKeyVLCHVQLLVLKHPL-UHFFFAOYSA-N
XLogP1.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one?
The IUPAC name of 1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one (CID 68892161) is 1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one?
The canonical SMILES for 1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one is O=C1CCC2CCC1(S(=O)(=O)c1ccccc1)N2.
What is the InChIKey of 1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one?
The InChIKey is VLCHVQLLVLKHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-12-7-6-10-8-9-13(12,14-10)18(16,17)11-4-2-1-3-5-11/h1-5,10,14H,6-9H2.
What are the key properties of 1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one?
1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one has a molecular weight of 265.33 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 68892161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).