3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile

C20H20F2N2O2S — CID 10927262

IUPAC3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C20H20F2N2O2S/c21-17-5-4-16(20(22)13-17)6-9-24-10-7-18(8-11-24)27(25,26)19-3-1-2-15(12-19)14-23/h1-5,12-13,18H,6-11H2
InChIKeyNPJOTTITGQHAPT-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.32
Rot. Bonds5

About 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile

3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile (PubChem CID 10927262) has the molecular formula C20H20F2N2O2S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile
PubChem CID10927262
Molecular FormulaC20H20F2N2O2S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile
SMILESN#Cc1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIInChI=1S/C20H20F2N2O2S/c21-17-5-4-16(20(22)13-17)6-9-24-10-7-18(8-11-24)27(25,26)19-3-1-2-15(12-19)14-23/h1-5,12-13,18H,6-11H2
InChIKeyNPJOTTITGQHAPT-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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Related Compounds

4-((1-(2-(2,4-Difluorophenyl)ethyl)-4-piperidinyl)sulfonyl)benzonitrile
CID 9908431
1-(2,4-Difluorophenethyl)-4-(phenylsulfonyl)piperidine
CID 9885465
1-(2,4-Difluorophenethyl)-4-(4-fluorophenylsulfonyl)piperidine
CID 10861900
1-(2,4-Difluorophenethyl)-4-fluoro-4-(4-fluorophenylsulfonyl)piperidine
CID 11418182
1-[2-(2,4-Difluoro-phenyl)-ethyl]-4-fluoro-4-(3-fluoro-benzenesulfonyl)-piperidine
CID 44387732
1-[2-(2,4-Difluoro-phenyl)-ethyl]-4-fluoro-4-(2-fluoro-benzenesulfonyl)-piperidine
CID 44387733
4-Benzenesulfonyl-1-[2-(2,4-difluoro-phenyl)-ethyl]-4-fluoro-piperidine
CID 44387746
4-Benzenesulfonyl-1-(3-phenyl-propyl)-piperidine
CID 10871642
4-Benzenesulfonyl-1-phenethyl-piperidine
CID 10991121
2-[[1-(2-(2,4-Difluorophenyl)ethyl)-4-piperidinyl]sulfonyl]benzonitrile
CID 11036563
1-Benzyl-4-(2-[(4-fluorophenyl)sulfonyl]ethyl)piperazine
CID 608940
1-[3-(Benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine
CID 15093878

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile (CID 10927262) is 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile is N#Cc1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1.
What is the InChIKey of 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile?
The InChIKey is NPJOTTITGQHAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O2S/c21-17-5-4-16(20(22)13-17)6-9-24-10-7-18(8-11-24)27(25,26)19-3-1-2-15(12-19)14-23/h1-5,12-13,18H,6-11H2.
What are the key properties of 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile?
3-[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 3-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile is sourced from PubChem (CID 10927262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).