3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine

C16H22FNO2S — CID 45232539

IUPAC3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine
SMILESC=CCS(=O)(=O)N1CCCC(CCc2ccccc2F)C1
InChIInChI=1S/C16H22FNO2S/c1-2-12-21(19,20)18-11-5-6-14(13-18)9-10-15-7-3-4-8-16(15)17/h2-4,7-8,14H,1,5-6,9-13H2
InChIKeyHZMMXJVTZHNSPQ-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.99
Rot. Bonds6

About 3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine

3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine (PubChem CID 45232539) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine
PubChem CID45232539
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine
SMILESC=CCS(=O)(=O)N1CCCC(CCc2ccccc2F)C1
InChIInChI=1S/C16H22FNO2S/c1-2-12-21(19,20)18-11-5-6-14(13-18)9-10-15-7-3-4-8-16(15)17/h2-4,7-8,14H,1,5-6,9-13H2
InChIKeyHZMMXJVTZHNSPQ-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine?
The IUPAC name of 3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine (CID 45232539) is 3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine is C=CCS(=O)(=O)N1CCCC(CCc2ccccc2F)C1.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine?
The InChIKey is HZMMXJVTZHNSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-2-12-21(19,20)18-11-5-6-14(13-18)9-10-15-7-3-4-8-16(15)17/h2-4,7-8,14H,1,5-6,9-13H2.
What are the key properties of 3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine?
3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine has a molecular weight of 311.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine is sourced from PubChem (CID 45232539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).