2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile

C20H20F2N2O2S — CID 11036563

IUPAC2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)C1CCN(CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20F2N2O2S/c21-17-6-5-15(19(22)13-17)7-10-24-11-8-18(9-12-24)27(25,26)20-4-2-1-3-16(20)14-23/h1-6,13,18H,7-12H2
InChIKeyINHVEWGDJNLCCN-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.32
Rot. Bonds5

About 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile

2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile (PubChem CID 11036563) has the molecular formula C20H20F2N2O2S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile
PubChem CID11036563
Molecular FormulaC20H20F2N2O2S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)C1CCN(CCc2ccc(F)cc2F)CC1
InChIInChI=1S/C20H20F2N2O2S/c21-17-6-5-15(19(22)13-17)7-10-24-11-8-18(9-12-24)27(25,26)20-4-2-1-3-16(20)14-23/h1-6,13,18H,7-12H2
InChIKeyINHVEWGDJNLCCN-UHFFFAOYSA-N
XLogP3.32
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile (CID 11036563) is 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)C1CCN(CCc2ccc(F)cc2F)CC1.
What is the InChIKey of 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile?
The InChIKey is INHVEWGDJNLCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O2S/c21-17-6-5-15(19(22)13-17)7-10-24-11-8-18(9-12-24)27(25,26)20-4-2-1-3-16(20)14-23/h1-6,13,18H,7-12H2.
What are the key properties of 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile?
2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile has a molecular weight of 390.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 11036563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).