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

C22H19FN6O3S2 — CID 71720555

IUPAC4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)(C)n1ccc(-c2c(F)cccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)n1
InChIInChI=1S/C22H19FN6O3S2/c1-22(2,3)29-10-9-17(27-29)20-16(23)5-4-6-19(20)32-18-8-7-15(11-14(18)12-24)34(30,31)28-21-25-13-26-33-21/h4-11,13H,1-3H3,(H,25,26,28)
InChIKeyNETWIBYKQZJWDO-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.76
Rot. Bonds6

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

4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71720555) has the molecular formula C22H19FN6O3S2 and a molecular weight of 498.57 g/mol. Its IUPAC name is 4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71720555
Molecular FormulaC22H19FN6O3S2
Molecular Weight498.57 g/mol
Exact Mass498.09
IUPAC Name4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)(C)n1ccc(-c2c(F)cccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)n1
InChIInChI=1S/C22H19FN6O3S2/c1-22(2,3)29-10-9-17(27-29)20-16(23)5-4-6-19(20)32-18-8-7-15(11-14(18)12-24)34(30,31)28-21-25-13-26-33-21/h4-11,13H,1-3H3,(H,25,26,28)
InChIKeyNETWIBYKQZJWDO-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-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719331
4-[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716180
3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717493
2-[5-chloro-2-[2-cyano-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]acetic acid
CID 91902973
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716866
4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716303
4-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717539
3-cyano-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716276
3-cyano-4-[2,4-dichloro-6-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717514
3-cyano-4-(2-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009901
3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71717541
3-cyano-4-[2-methoxy-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56598060

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71720555) is 4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CC(C)(C)n1ccc(-c2c(F)cccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)n1.
What is the InChIKey of 4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is NETWIBYKQZJWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S2/c1-22(2,3)29-10-9-17(27-29)20-16(23)5-4-6-19(20)32-18-8-7-15(11-14(18)12-24)34(30,31)28-21-25-13-26-33-21/h4-11,13H,1-3H3,(H,25,26,28).
What are the key properties of 4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[2-(1-tert-butylpyrazol-3-yl)-3-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-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71720555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).