6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one

C14H15NO3S — CID 5257703

IUPAC6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCN1C2CC(S(=O)(=O)c3ccccc3)C1C=CC2=O
InChIInChI=1S/C14H15NO3S/c1-15-11-7-8-13(16)12(15)9-14(11)19(17,18)10-5-3-2-4-6-10/h2-8,11-12,14H,9H2,1H3
InChIKeyXUBSJSZFUVJWMB-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.04
Rot. Bonds2

About 6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one

6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one (PubChem CID 5257703) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
PubChem CID5257703
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one
SMILESCN1C2CC(S(=O)(=O)c3ccccc3)C1C=CC2=O
InChIInChI=1S/C14H15NO3S/c1-15-11-7-8-13(16)12(15)9-14(11)19(17,18)10-5-3-2-4-6-10/h2-8,11-12,14H,9H2,1H3
InChIKeyXUBSJSZFUVJWMB-UHFFFAOYSA-N
XLogP1.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one (CID 5257703) is 6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one is CN1C2CC(S(=O)(=O)c3ccccc3)C1C=CC2=O.
What is the InChIKey of 6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is XUBSJSZFUVJWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-15-11-7-8-13(16)12(15)9-14(11)19(17,18)10-5-3-2-4-6-10/h2-8,11-12,14H,9H2,1H3.
What are the key properties of 6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one?
6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 277.34 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 5257703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).