[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate

C16H23NO4S — CID 102167201

IUPAC[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
SMILESCC(=O)OC1CN(S(=O)(=O)c2ccc(C)cc2)CC(C)(C)C1
InChIInChI=1S/C16H23NO4S/c1-12-5-7-15(8-6-12)22(19,20)17-10-14(21-13(2)18)9-16(3,4)11-17/h5-8,14H,9-11H2,1-4H3
InChIKeyZHYLEZURENKAFD-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.35
Rot. Bonds3

About [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate

[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate (PubChem CID 102167201) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
PubChem CID102167201
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
SMILESCC(=O)OC1CN(S(=O)(=O)c2ccc(C)cc2)CC(C)(C)C1
InChIInChI=1S/C16H23NO4S/c1-12-5-7-15(8-6-12)22(19,20)17-10-14(21-13(2)18)9-16(3,4)11-17/h5-8,14H,9-11H2,1-4H3
InChIKeyZHYLEZURENKAFD-UHFFFAOYSA-N
XLogP2.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
The IUPAC name of [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate (CID 102167201) is [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate.
What is the SMILES notation for [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
The canonical SMILES for [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate is CC(=O)OC1CN(S(=O)(=O)c2ccc(C)cc2)CC(C)(C)C1.
What is the InChIKey of [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
The InChIKey is ZHYLEZURENKAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-5-7-15(8-6-12)22(19,20)17-10-14(21-13(2)18)9-16(3,4)11-17/h5-8,14H,9-11H2,1-4H3.
What are the key properties of [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate?
[5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate has a molecular weight of 325.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate is sourced from PubChem (CID 102167201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).