3-(benzenesulfonyl)-1-methylpiperidin-2-one

C12H15NO3S — CID 18414710

IUPAC3-(benzenesulfonyl)-1-methylpiperidin-2-one
SMILESCN1CCCC(S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C12H15NO3S/c1-13-9-5-8-11(12(13)14)17(15,16)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyHJTNQMLMXKRDFZ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.08
Rot. Bonds2

About 3-(benzenesulfonyl)-1-methylpiperidin-2-one

3-(benzenesulfonyl)-1-methylpiperidin-2-one (PubChem CID 18414710) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-methylpiperidin-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-methylpiperidin-2-one
PubChem CID18414710
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(benzenesulfonyl)-1-methylpiperidin-2-one
SMILESCN1CCCC(S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C12H15NO3S/c1-13-9-5-8-11(12(13)14)17(15,16)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyHJTNQMLMXKRDFZ-UHFFFAOYSA-N
XLogP1.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-methylpiperidin-2-one?
The IUPAC name of 3-(benzenesulfonyl)-1-methylpiperidin-2-one (CID 18414710) is 3-(benzenesulfonyl)-1-methylpiperidin-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-methylpiperidin-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-methylpiperidin-2-one is CN1CCCC(S(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of 3-(benzenesulfonyl)-1-methylpiperidin-2-one?
The InChIKey is HJTNQMLMXKRDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13-9-5-8-11(12(13)14)17(15,16)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-1-methylpiperidin-2-one?
3-(benzenesulfonyl)-1-methylpiperidin-2-one has a molecular weight of 253.32 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-methylpiperidin-2-one is sourced from PubChem (CID 18414710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).