4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H17ClN6O3S2 — CID 71716303

IUPAC4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)c1nn(-c2ccccc2Cl)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C21H17ClN6O3S2/c1-13(2)20-19(11-28(26-20)17-6-4-3-5-16(17)22)31-18-8-7-15(9-14(18)10-23)33(29,30)27-21-24-12-25-32-21/h3-9,11-13H,1-2H3,(H,24,25,27)
InChIKeyCAWAPTJVKNWIOR-UHFFFAOYSA-N
MW500.99 g/mol
LogP4.97
Rot. Bonds7

About 4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716303) has the molecular formula C21H17ClN6O3S2 and a molecular weight of 500.99 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716303
Molecular FormulaC21H17ClN6O3S2
Molecular Weight500.99 g/mol
Exact Mass500.05
IUPAC Name4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCC(C)c1nn(-c2ccccc2Cl)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C21H17ClN6O3S2/c1-13(2)20-19(11-28(26-20)17-6-4-3-5-16(17)22)31-18-8-7-15(9-14(18)10-23)33(29,30)27-21-24-12-25-32-21/h3-9,11-13H,1-2H3,(H,24,25,27)
InChIKeyCAWAPTJVKNWIOR-UHFFFAOYSA-N
XLogP4.97
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-(4-chlorophenyl)-1-methylpyrazol-3-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716180
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
3-cyano-4-[[2-(4-methylphenyl)-3-pyridinyl]oxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719331
3-cyano-4-[2,4-dichloro-6-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717514
4-[2-(1-tert-butylpyrazol-3-yl)-3-fluorophenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71720555
4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111126
3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717493
3-cyano-4-(4-methoxyphenyl)sulfanyl-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 56597767
3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-(trifluoromethyl)phenyl]sulfanylbenzenesulfonamide
CID 56597925
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-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-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716303) is 4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CC(C)c1nn(-c2ccccc2Cl)cc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is CAWAPTJVKNWIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O3S2/c1-13(2)20-19(11-28(26-20)17-6-4-3-5-16(17)22)31-18-8-7-15(9-14(18)10-23)33(29,30)27-21-24-12-25-32-21/h3-9,11-13H,1-2H3,(H,24,25,27).
What are the key properties of 4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 500.99 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-propan-2-ylpyrazol-4-yl]oxy-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).