1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone

C14H25NO5S — CID 116748724

IUPAC1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCOC1(C(=O)CC2CCCN(S(C)(=O)=O)C2)CCOCC1
InChIInChI=1S/C14H25NO5S/c1-19-14(5-8-20-9-6-14)13(16)10-12-4-3-7-15(11-12)21(2,17)18/h12H,3-11H2,1-2H3
InChIKeyIQPOGQIJEOBDFJ-UHFFFAOYSA-N
MW319.42 g/mol
LogP0.81
Rot. Bonds5

About 1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone

1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone (PubChem CID 116748724) has the molecular formula C14H25NO5S and a molecular weight of 319.42 g/mol. Its IUPAC name is 1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
PubChem CID116748724
Molecular FormulaC14H25NO5S
Molecular Weight319.42 g/mol
Exact Mass319.15
IUPAC Name1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCOC1(C(=O)CC2CCCN(S(C)(=O)=O)C2)CCOCC1
InChIInChI=1S/C14H25NO5S/c1-19-14(5-8-20-9-6-14)13(16)10-12-4-3-7-15(11-12)21(2,17)18/h12H,3-11H2,1-2H3
InChIKeyIQPOGQIJEOBDFJ-UHFFFAOYSA-N
XLogP0.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-methoxycyclobutyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116707033
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 103450370
1-[1-(aminomethyl)cyclobutyl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116600281
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116747630
1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 79609547
[3-[(1-methylsulfonylpiperidin-3-yl)methyl]oxolan-3-yl]methanol
CID 79623271
1-(2,2-dimethylcyclopropyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107003956
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
3-methoxy-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116746747
1-(2,2-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107187239
2-cyclopentyl-1-(1-methoxycyclopentyl)ethanone
CID 104610038

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The IUPAC name of 1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone (CID 116748724) is 1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone.
What is the SMILES notation for 1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The canonical SMILES for 1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone is COC1(C(=O)CC2CCCN(S(C)(=O)=O)C2)CCOCC1.
What is the InChIKey of 1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The InChIKey is IQPOGQIJEOBDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5S/c1-19-14(5-8-20-9-6-14)13(16)10-12-4-3-7-15(11-12)21(2,17)18/h12H,3-11H2,1-2H3.
What are the key properties of 1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone has a molecular weight of 319.42 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone is sourced from PubChem (CID 116748724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).