1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one

C13H17NO3S — CID 555253

IUPAC1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one
SMILESCC1CN(S(=O)(=O)c2ccccc2)C(C)CC1=O
InChIInChI=1S/C13H17NO3S/c1-10-9-14(11(2)8-13(10)15)18(16,17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyQGFPVFDOXWBCCC-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.67
Rot. Bonds2

About 1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one

1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one (PubChem CID 555253) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one
PubChem CID555253
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one
SMILESCC1CN(S(=O)(=O)c2ccccc2)C(C)CC1=O
InChIInChI=1S/C13H17NO3S/c1-10-9-14(11(2)8-13(10)15)18(16,17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyQGFPVFDOXWBCCC-UHFFFAOYSA-N
XLogP1.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one?
The IUPAC name of 1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one (CID 555253) is 1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one.
What is the SMILES notation for 1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one?
The canonical SMILES for 1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one is CC1CN(S(=O)(=O)c2ccccc2)C(C)CC1=O.
What is the InChIKey of 1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one?
The InChIKey is QGFPVFDOXWBCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10-9-14(11(2)8-13(10)15)18(16,17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one?
1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one has a molecular weight of 267.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2,5-dimethylpiperidin-4-one is sourced from PubChem (CID 555253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).