4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C22H19FN6O3S2 — CID 71716804

IUPAC4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C22H19FN6O3S2/c1-22(2,3)29-18(8-9-26-29)17-11-15(23)4-6-20(17)32-19-7-5-16(10-14(19)12-24)34(30,31)28-21-25-13-27-33-21/h4-11,13H,1-3H3,(H,25,27,28)
InChIKeyURSUFWDHYXWRND-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.76
Rot. Bonds6

About 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716804) has the molecular formula C22H19FN6O3S2 and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716804
Molecular FormulaC22H19FN6O3S2
Molecular Weight498.57 g/mol
Exact Mass498.09
IUPAC Name4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C22H19FN6O3S2/c1-22(2,3)29-18(8-9-26-29)17-11-15(23)4-6-20(17)32-19-7-5-16(10-14(19)12-24)34(30,31)28-21-25-13-27-33-21/h4-11,13H,1-3H3,(H,25,27,28)
InChIKeyURSUFWDHYXWRND-UHFFFAOYSA-N
XLogP4.76
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.76
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
3-cyano-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46841938
3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 57494822
5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 57494823

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716804) is 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CC(C)(C)n1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is URSUFWDHYXWRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S2/c1-22(2,3)29-18(8-9-26-29)17-11-15(23)4-6-20(17)32-19-7-5-16(10-14(19)12-24)34(30,31)28-21-25-13-27-33-21/h4-11,13H,1-3H3,(H,25,27,28).
What are the key properties of 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 498.57 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butylpyrazol-3-yl)-4-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).