4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine

C14H23NO2S — CID 155469772

IUPAC4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine
SMILESCCC1CCN(S(=O)(=O)CC2=CC(C)C=C2)CC1
InChIInChI=1S/C14H23NO2S/c1-3-13-6-8-15(9-7-13)18(16,17)11-14-5-4-12(2)10-14/h4-5,10,12-13H,3,6-9,11H2,1-2H3
InChIKeyOUIJCSXRMGEQTP-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.57
Rot. Bonds4

About 4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine

4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine (PubChem CID 155469772) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine.

Molecular Properties

Compound Name4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine
PubChem CID155469772
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine
SMILESCCC1CCN(S(=O)(=O)CC2=CC(C)C=C2)CC1
InChIInChI=1S/C14H23NO2S/c1-3-13-6-8-15(9-7-13)18(16,17)11-14-5-4-12(2)10-14/h4-5,10,12-13H,3,6-9,11H2,1-2H3
InChIKeyOUIJCSXRMGEQTP-UHFFFAOYSA-N
XLogP2.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine?
The IUPAC name of 4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine (CID 155469772) is 4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine.
What is the SMILES notation for 4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine?
The canonical SMILES for 4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine is CCC1CCN(S(=O)(=O)CC2=CC(C)C=C2)CC1.
What is the InChIKey of 4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine?
The InChIKey is OUIJCSXRMGEQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-13-6-8-15(9-7-13)18(16,17)11-14-5-4-12(2)10-14/h4-5,10,12-13H,3,6-9,11H2,1-2H3.
What are the key properties of 4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine?
4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine has a molecular weight of 269.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(3-methylcyclopenta-1,4-dien-1-yl)methylsulfonyl]piperidine is sourced from PubChem (CID 155469772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).