3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C20H10F4N4O3S — CID 86291766

IUPAC3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H10F4N4O3S/c21-14-2-6-19(27-11-14)28-32(29,30)16-4-5-18(13(7-16)10-26)31-15-3-1-12(9-25)17(8-15)20(22,23)24/h1-8,11H,(H,27,28)
InChIKeyVJPIYDATIUHCBS-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.58
Rot. Bonds5

About 3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 86291766) has the molecular formula C20H10F4N4O3S and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID86291766
Molecular FormulaC20H10F4N4O3S
Molecular Weight462.38 g/mol
Exact Mass462.04
IUPAC Name3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H10F4N4O3S/c21-14-2-6-19(27-11-14)28-32(29,30)16-4-5-18(13(7-16)10-26)31-15-3-1-12(9-25)17(8-15)20(22,23)24/h1-8,11H,(H,27,28)
InChIKeyVJPIYDATIUHCBS-UHFFFAOYSA-N
XLogP4.58
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 86291766) is 3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is VJPIYDATIUHCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F4N4O3S/c21-14-2-6-19(27-11-14)28-32(29,30)16-4-5-18(13(7-16)10-26)31-15-3-1-12(9-25)17(8-15)20(22,23)24/h1-8,11H,(H,27,28).
What are the key properties of 3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 462.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-cyano-3-(trifluoromethyl)phenoxy]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 86291766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).