2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C20H11F7N4O2S2 — CID 22316974

IUPAC2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cscn3)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C20H11F7N4O2S2/c21-14-6-11(2-4-17(14)35(28,32)33)31-16(7-18(30-31)20(25,26)27)10-1-3-12(15-8-34-9-29-15)13(5-10)19(22,23)24/h1-9H,(H2,28,32,33)
InChIKeyMQAKTKQCBGYJSU-UHFFFAOYSA-N
MW536.45 g/mol
LogP5.49
Rot. Bonds4

About 2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 22316974) has the molecular formula C20H11F7N4O2S2 and a molecular weight of 536.45 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID22316974
Molecular FormulaC20H11F7N4O2S2
Molecular Weight536.45 g/mol
Exact Mass536.02
IUPAC Name2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cscn3)c(C(F)(F)F)c2)cc1F
InChIInChI=1S/C20H11F7N4O2S2/c21-14-6-11(2-4-17(14)35(28,32)33)31-16(7-18(30-31)20(25,26)27)10-1-3-12(15-8-34-9-29-15)13(5-10)19(22,23)24/h1-9H,(H2,28,32,33)
InChIKeyMQAKTKQCBGYJSU-UHFFFAOYSA-N
XLogP5.49
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[3-ethyl-4-(1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
CID 22316830
4-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]-2-fluorobenzenesulfonamide
CID 139967083
4-[2-ethyl-4-[1-(5-methylsulfonyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-1,3-thiazole
CID 20601434
4-[5-[3-fluoro-4-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315604
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
5-[5-[3-chloro-4-(1,3-oxazol-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]pyridine-2-sulfonamide
CID 10227064
5-(3-fluoro-4-methylsulfonylphenyl)-1-(4-isocyanophenyl)-3-(trifluoromethyl)pyrazole
CID 59925887
4-[5-[4-(2-iodo-1,3-thiazol-4-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 70099025
4-[4-[2-(3-fluoro-4-methylsulfonylphenyl)-5-methylpyrrol-1-yl]-2-methylphenyl]-1,3-thiazole
CID 22316693
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 22316974) is 2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cscn3)c(C(F)(F)F)c2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is MQAKTKQCBGYJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F7N4O2S2/c21-14-6-11(2-4-17(14)35(28,32)33)31-16(7-18(30-31)20(25,26)27)10-1-3-12(15-8-34-9-29-15)13(5-10)19(22,23)24/h1-9H,(H2,28,32,33).
What are the key properties of 2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 536.45 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(1,3-thiazol-4-yl)-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 22316974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).