3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H10F4N6O3S2 — CID 46841938

IUPAC3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(C(F)(F)F)cc1-c1ccnnc1
InChIInChI=1S/C20H10F4N6O3S2/c21-16-7-18(14(6-15(16)20(22,23)24)11-3-4-27-28-9-11)33-17-2-1-13(5-12(17)8-25)35(31,32)30-19-26-10-29-34-19/h1-7,9-10H,(H,26,29,30)
InChIKeyPXDBEVLITPCTDL-UHFFFAOYSA-N
MW522.47 g/mol
LogP4.62
Rot. Bonds6

About 3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 46841938) has the molecular formula C20H10F4N6O3S2 and a molecular weight of 522.47 g/mol. Its IUPAC name is 3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID46841938
Molecular FormulaC20H10F4N6O3S2
Molecular Weight522.47 g/mol
Exact Mass522.02
IUPAC Name3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(C(F)(F)F)cc1-c1ccnnc1
InChIInChI=1S/C20H10F4N6O3S2/c21-16-7-18(14(6-15(16)20(22,23)24)11-3-4-27-28-9-11)33-17-2-1-13(5-12(17)8-25)35(31,32)30-19-26-10-29-34-19/h1-7,9-10H,(H,26,29,30)
InChIKeyPXDBEVLITPCTDL-UHFFFAOYSA-N
XLogP4.62
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-Cyano-4-[2-[2-(1-Ethylazetidin-3-Yl)pyrazol-3-Yl]-4-(Trifluoromethyl)phenoxy]-~{n}-(1,2,4-Thiadiazol-5-Yl)benzenesulfonamide
CID 46841936
2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840947
2,5-difluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46840948
3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841216
2,5-difluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841351
3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46841645
3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 57494822
3-cyano-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436531
4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436552
2,5-difluoro-4-(4-fluoro-2-pyridazin-4-ylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716222
3-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716229
5-chloro-4-(5-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716247

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 46841938) is 3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cc(F)c(C(F)(F)F)cc1-c1ccnnc1.
What is the InChIKey of 3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is PXDBEVLITPCTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F4N6O3S2/c21-16-7-18(14(6-15(16)20(22,23)24)11-3-4-27-28-9-11)33-17-2-1-13(5-12(17)8-25)35(31,32)30-19-26-10-29-34-19/h1-7,9-10H,(H,26,29,30).
What are the key properties of 3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 522.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 46841938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).