7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

C17H22N2O3S — CID 7527038

IUPAC7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCCCC3)cc3c2N1CCC3
InChIInChI=1S/C17H22N2O3S/c20-16-7-6-14-12-15(11-13-5-4-10-19(16)17(13)14)23(21,22)18-8-2-1-3-9-18/h11-12H,1-10H2
InChIKeyBUQVPYCNCMXRIY-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.09
Rot. Bonds2

About 7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one

7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (PubChem CID 7527038) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.

Molecular Properties

Compound Name7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
PubChem CID7527038
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCCCC3)cc3c2N1CCC3
InChIInChI=1S/C17H22N2O3S/c20-16-7-6-14-12-15(11-13-5-4-10-19(16)17(13)14)23(21,22)18-8-2-1-3-9-18/h11-12H,1-10H2
InChIKeyBUQVPYCNCMXRIY-UHFFFAOYSA-N
XLogP2.09
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The IUPAC name of 7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one (CID 7527038) is 7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one.
What is the SMILES notation for 7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The canonical SMILES for 7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is O=C1CCc2cc(S(=O)(=O)N3CCCCC3)cc3c2N1CCC3.
What is the InChIKey of 7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
The InChIKey is BUQVPYCNCMXRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16-7-6-14-12-15(11-13-5-4-10-19(16)17(13)14)23(21,22)18-8-2-1-3-9-18/h11-12H,1-10H2.
What are the key properties of 7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one?
7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one has a molecular weight of 334.44 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-piperidin-1-ylsulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one is sourced from PubChem (CID 7527038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).