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

C19H12F4N4O4S2 — CID 71719289

IUPAC3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2cn[nH]c2)c(F)c1
InChIInChI=1S/C19H12F4N4O4S2/c20-15-8-13(33(28,29)27-18-24-5-6-32-18)2-4-17(15)30-16-3-1-12(31-19(21,22)23)7-14(16)11-9-25-26-10-11/h1-10H,(H,24,27)(H,25,26)
InChIKeyGDTJKAHFKGQHOB-UHFFFAOYSA-N
MW500.46 g/mol
LogP5.16
Rot. Bonds7

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

3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71719289) has the molecular formula C19H12F4N4O4S2 and a molecular weight of 500.46 g/mol. Its IUPAC name is 3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71719289
Molecular FormulaC19H12F4N4O4S2
Molecular Weight500.46 g/mol
Exact Mass500.02
IUPAC Name3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2cn[nH]c2)c(F)c1
InChIInChI=1S/C19H12F4N4O4S2/c20-15-8-13(33(28,29)27-18-24-5-6-32-18)2-4-17(15)30-16-3-1-12(31-19(21,22)23)7-14(16)11-9-25-26-10-11/h1-10H,(H,24,27)(H,25,26)
InChIKeyGDTJKAHFKGQHOB-UHFFFAOYSA-N
XLogP5.16
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71719289) is 3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2cn[nH]c2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is GDTJKAHFKGQHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N4O4S2/c20-15-8-13(33(28,29)27-18-24-5-6-32-18)2-4-17(15)30-16-3-1-12(31-19(21,22)23)7-14(16)11-9-25-26-10-11/h1-10H,(H,24,27)(H,25,26).
What are the key properties of 3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 500.46 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71719289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).