2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile

C20H16F4N2O2S — CID 141482544

IUPAC2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile
SMILESN#CC(Cc1cc(F)cc(F)c1)CS(=O)(=O)CC(C#N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H16F4N2O2S/c21-17-3-13(4-18(22)7-17)1-15(9-25)11-29(27,28)12-16(10-26)2-14-5-19(23)8-20(24)6-14/h3-8,15-16H,1-2,11-12H2
InChIKeyRTSDSALGWYOQMQ-UHFFFAOYSA-N
MW424.42 g/mol
LogP3.72
Rot. Bonds8

About 2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile

2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile (PubChem CID 141482544) has the molecular formula C20H16F4N2O2S and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile
PubChem CID141482544
Molecular FormulaC20H16F4N2O2S
Molecular Weight424.42 g/mol
Exact Mass424.09
IUPAC Name2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile
SMILESN#CC(Cc1cc(F)cc(F)c1)CS(=O)(=O)CC(C#N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C20H16F4N2O2S/c21-17-3-13(4-18(22)7-17)1-15(9-25)11-29(27,28)12-16(10-26)2-14-5-19(23)8-20(24)6-14/h3-8,15-16H,1-2,11-12H2
InChIKeyRTSDSALGWYOQMQ-UHFFFAOYSA-N
XLogP3.72
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile?
The IUPAC name of 2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile (CID 141482544) is 2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile.
What is the SMILES notation for 2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile?
The canonical SMILES for 2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile is N#CC(Cc1cc(F)cc(F)c1)CS(=O)(=O)CC(C#N)Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile?
The InChIKey is RTSDSALGWYOQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O2S/c21-17-3-13(4-18(22)7-17)1-15(9-25)11-29(27,28)12-16(10-26)2-14-5-19(23)8-20(24)6-14/h3-8,15-16H,1-2,11-12H2.
What are the key properties of 2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile?
2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile has a molecular weight of 424.42 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyano-3-(3,5-difluorophenyl)propyl]sulfonylmethyl]-3-(3,5-difluorophenyl)propanenitrile is sourced from PubChem (CID 141482544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).