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

C19H11F5N4O3S2 — CID 71716806

IUPAC3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2F)c(F)c1
InChIInChI=1S/C19H11F5N4O3S2/c20-12-3-1-2-4-14(12)28-17(10-16(26-28)19(22,23)24)31-15-6-5-11(9-13(15)21)33(29,30)27-18-25-7-8-32-18/h1-10H,(H,25,27)
InChIKeyRWDWUESWJKPYHZ-UHFFFAOYSA-N
MW502.45 g/mol
LogP5.22
Rot. Bonds6

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

3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716806) has the molecular formula C19H11F5N4O3S2 and a molecular weight of 502.45 g/mol. Its IUPAC name is 3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716806
Molecular FormulaC19H11F5N4O3S2
Molecular Weight502.45 g/mol
Exact Mass502.02
IUPAC Name3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2F)c(F)c1
InChIInChI=1S/C19H11F5N4O3S2/c20-12-3-1-2-4-14(12)28-17(10-16(26-28)19(22,23)24)31-15-6-5-11(9-13(15)21)33(29,30)27-18-25-7-8-32-18/h1-10H,(H,25,27)
InChIKeyRWDWUESWJKPYHZ-UHFFFAOYSA-N
XLogP5.22
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716806) is 3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is RWDWUESWJKPYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N4O3S2/c20-12-3-1-2-4-14(12)28-17(10-16(26-28)19(22,23)24)31-15-6-5-11(9-13(15)21)33(29,30)27-18-25-7-8-32-18/h1-10H,(H,25,27).
What are the key properties of 3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 502.45 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).