3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine

C16H21F2NO2S — CID 45175834

IUPAC3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine
SMILESC=CCS(=O)(=O)N1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C16H21F2NO2S/c1-2-11-22(20,21)19-10-4-5-13(12-19)8-9-14-15(17)6-3-7-16(14)18/h2-3,6-7,13H,1,4-5,8-12H2
InChIKeyIXZSYTFXWAHVFO-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.13
Rot. Bonds6

About 3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine

3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine (PubChem CID 45175834) has the molecular formula C16H21F2NO2S and a molecular weight of 329.41 g/mol. Its IUPAC name is 3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine.

Molecular Properties

Compound Name3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine
PubChem CID45175834
Molecular FormulaC16H21F2NO2S
Molecular Weight329.41 g/mol
Exact Mass329.13
IUPAC Name3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine
SMILESC=CCS(=O)(=O)N1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C16H21F2NO2S/c1-2-11-22(20,21)19-10-4-5-13(12-19)8-9-14-15(17)6-3-7-16(14)18/h2-3,6-7,13H,1,4-5,8-12H2
InChIKeyIXZSYTFXWAHVFO-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.13
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-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine?
The IUPAC name of 3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine (CID 45175834) is 3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine.
What is the SMILES notation for 3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine?
The canonical SMILES for 3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine is C=CCS(=O)(=O)N1CCCC(CCc2c(F)cccc2F)C1.
What is the InChIKey of 3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine?
The InChIKey is IXZSYTFXWAHVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2S/c1-2-11-22(20,21)19-10-4-5-13(12-19)8-9-14-15(17)6-3-7-16(14)18/h2-3,6-7,13H,1,4-5,8-12H2.
What are the key properties of 3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine?
3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine has a molecular weight of 329.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-difluorophenyl)ethyl]-1-prop-2-enylsulfonylpiperidine is sourced from PubChem (CID 45175834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).