4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide

C24H20F3N5O3S2 — CID 59436587

IUPAC4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIInChI=1S/C24H20F3N5O3S2/c1-23(2,3)32-19(13-21(30-32)24(25,26)27)15-4-6-17(7-5-15)35-20-9-8-18(12-16(20)14-28)37(33,34)31-22-29-10-11-36-22/h4-13H,1-3H3,(H,29,31)
InChIKeyYNKZXKSQZMDGKD-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.25
Rot. Bonds6

About 4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 59436587) has the molecular formula C24H20F3N5O3S2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID59436587
Molecular FormulaC24H20F3N5O3S2
Molecular Weight547.58 g/mol
Exact Mass547.10
IUPAC Name4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C)n1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIInChI=1S/C24H20F3N5O3S2/c1-23(2,3)32-19(13-21(30-32)24(25,26)27)15-4-6-17(7-5-15)35-20-9-8-18(12-16(20)14-28)37(33,34)31-22-29-10-11-36-22/h4-13H,1-3H3,(H,29,31)
InChIKeyYNKZXKSQZMDGKD-UHFFFAOYSA-N
XLogP6.25
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
(4R)-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-7-sulfonamide
CID 156022265
3-cyano-4-[2-(1-methyl-1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-1,3-thiazol-2-ylbenzenesulfonamide
CID 46840814
3-Cyano-4-[2-(1-methyl-1h-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-n-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841080
2,5-Difluoro-4-{2-[1-(1-methylazetidin-3-yl)-1H-pyrazol-5-yl]-4-(trifluoromethyl)phenoxy}-N-1,3-thiazol-4-ylbenzenesulfonamide
CID 46841647
3-cyano-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 59436531
4-[4-Chloro-2-(1-methyl-1H-pyrazol-5-yl)phenoxy]-3-cyano-N-1,3-thiazol-2-ylbenzenesulfonamide
CID 59436599
3-fluoro-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59436623
4-[2-[2-(azetidin-3-yl)pyrazol-3-yl]-4-(trifluoromethyl)phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 70866438
2,5-difluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclopentyl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71660879
1-[4-[2-Cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]phenyl]pyrazole-4-carboxamide
CID 71716176

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 59436587) is 4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C)(C)n1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1.
What is the InChIKey of 4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is YNKZXKSQZMDGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S2/c1-23(2,3)32-19(13-21(30-32)24(25,26)27)15-4-6-17(7-5-15)35-20-9-8-18(12-16(20)14-28)37(33,34)31-22-29-10-11-36-22/h4-13H,1-3H3,(H,29,31).
What are the key properties of 4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 547.58 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 59436587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).