3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C20H14F4N4O4S2 — CID 71716245

IUPAC3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIInChI=1S/C20H14F4N4O4S2/c1-28-16(6-7-26-28)14-10-12(32-20(22,23)24)2-4-17(14)31-18-5-3-13(11-15(18)21)34(29,30)27-19-25-8-9-33-19/h2-11H,1H3,(H,25,27)
InChIKeyCKYIZAOLSPVFJO-UHFFFAOYSA-N
MW514.48 g/mol
LogP5.17
Rot. Bonds7

About 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide

3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716245) has the molecular formula C20H14F4N4O4S2 and a molecular weight of 514.48 g/mol. Its IUPAC name is 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716245
Molecular FormulaC20H14F4N4O4S2
Molecular Weight514.48 g/mol
Exact Mass514.04
IUPAC Name3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIInChI=1S/C20H14F4N4O4S2/c1-28-16(6-7-26-28)14-10-12(32-20(22,23)24)2-4-17(14)31-18-5-3-13(11-15(18)21)34(29,30)27-19-25-8-9-33-19/h2-11H,1H3,(H,25,27)
InChIKeyCKYIZAOLSPVFJO-UHFFFAOYSA-N
XLogP5.17
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.17
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
(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
4-[4-[2-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59436587
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59436597
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
4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716175

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716245) is 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F.
What is the InChIKey of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is CKYIZAOLSPVFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O4S2/c1-28-16(6-7-26-28)14-10-12(32-20(22,23)24)2-4-17(14)31-18-5-3-13(11-15(18)21)34(29,30)27-19-25-8-9-33-19/h2-11H,1H3,(H,25,27).
What are the key properties of 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 514.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).