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

C20H13F5N4O3S2 — CID 71719250

IUPAC3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccnn2CC(F)(F)F)c(F)c1
InChIInChI=1S/C20H13F5N4O3S2/c21-12-1-3-17(14(9-12)16-5-6-27-29(16)11-20(23,24)25)32-18-4-2-13(10-15(18)22)34(30,31)28-19-26-7-8-33-19/h1-10H,11H2,(H,26,28)
InChIKeySMMWHJNZTCQIMA-UHFFFAOYSA-N
MW516.47 g/mol
LogP5.44
Rot. Bonds7

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

3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71719250) has the molecular formula C20H13F5N4O3S2 and a molecular weight of 516.47 g/mol. Its IUPAC name is 3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71719250
Molecular FormulaC20H13F5N4O3S2
Molecular Weight516.47 g/mol
Exact Mass516.03
IUPAC Name3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccnn2CC(F)(F)F)c(F)c1
InChIInChI=1S/C20H13F5N4O3S2/c21-12-1-3-17(14(9-12)16-5-6-27-29(16)11-20(23,24)25)32-18-4-2-13(10-15(18)22)34(30,31)28-19-26-7-8-33-19/h1-10H,11H2,(H,26,28)
InChIKeySMMWHJNZTCQIMA-UHFFFAOYSA-N
XLogP5.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71719250) is 3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccnn2CC(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is SMMWHJNZTCQIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N4O3S2/c21-12-1-3-17(14(9-12)16-5-6-27-29(16)11-20(23,24)25)32-18-4-2-13(10-15(18)22)34(30,31)28-19-26-7-8-33-19/h1-10H,11H2,(H,26,28).
What are the key properties of 3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 516.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71719250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).