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

C20H12F4N6O3S2 — CID 71717417

IUPAC3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F
InChIInChI=1S/C20H12F4N6O3S2/c21-13-1-3-18(15(8-13)16-5-6-27-30(16)10-20(22,23)24)33-17-4-2-14(7-12(17)9-25)35(31,32)29-19-26-11-28-34-19/h1-8,11H,10H2,(H,26,28,29)
InChIKeyFQQNDLOYVRZYEF-UHFFFAOYSA-N
MW524.48 g/mol
LogP4.57
Rot. Bonds7

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

3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71717417) has the molecular formula C20H12F4N6O3S2 and a molecular weight of 524.48 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71717417
Molecular FormulaC20H12F4N6O3S2
Molecular Weight524.48 g/mol
Exact Mass524.03
IUPAC Name3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F
InChIInChI=1S/C20H12F4N6O3S2/c21-13-1-3-18(15(8-13)16-5-6-27-30(16)10-20(22,23)24)33-17-4-2-14(7-12(17)9-25)35(31,32)29-19-26-11-28-34-19/h1-8,11H,10H2,(H,26,28,29)
InChIKeyFQQNDLOYVRZYEF-UHFFFAOYSA-N
XLogP4.57
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-cyano-4-(2-(1-methyl-1H-pyrazol-5-yl)phenoxy)-N-(thiazol-2-yl)benzenesulfonamide
CID 71718072
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
4-{4-Chloro-2-[1-(1-methylazetidin-3-yl)-1H-pyrazol-5-yl]phenoxy}-2,5-difluoro-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841499
3-cyano-4-[2-(1-methyl-1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-1,3-thiazol-2-ylbenzenesulfonamide
CID 46840814
2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840947
3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840951
3-Cyano-4-[2-(1-methyl-1h-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-n-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841080
NaV1.7 Blocker-801
CID 46841215
3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841216
4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-fluorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46841498
3-cyano-4-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46841645
3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46841938

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71717417) is 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1-c1ccnn1CC(F)(F)F.
What is the InChIKey of 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is FQQNDLOYVRZYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N6O3S2/c21-13-1-3-18(15(8-13)16-5-6-27-30(16)10-20(22,23)24)33-17-4-2-14(7-12(17)9-25)35(31,32)29-19-26-11-28-34-19/h1-8,11H,10H2,(H,26,28,29).
What are the key properties of 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 524.48 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71717417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).