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

C20H16F2N4O4S2 — CID 71718661

IUPAC3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccnn2CCO)c(F)c1
InChIInChI=1S/C20H16F2N4O4S2/c21-13-1-3-18(15(11-13)17-5-6-24-26(17)8-9-27)30-19-4-2-14(12-16(19)22)32(28,29)25-20-23-7-10-31-20/h1-7,10-12,27H,8-9H2,(H,23,25)
InChIKeyADQUCPVWSTWZAY-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.87
Rot. Bonds8

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

3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71718661) has the molecular formula C20H16F2N4O4S2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71718661
Molecular FormulaC20H16F2N4O4S2
Molecular Weight478.50 g/mol
Exact Mass478.06
IUPAC Name3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccnn2CCO)c(F)c1
InChIInChI=1S/C20H16F2N4O4S2/c21-13-1-3-18(15(11-13)17-5-6-24-26(17)8-9-27)30-19-4-2-14(12-16(19)22)32(28,29)25-20-23-7-10-31-20/h1-7,10-12,27H,8-9H2,(H,23,25)
InChIKeyADQUCPVWSTWZAY-UHFFFAOYSA-N
XLogP3.87
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71718661) is 3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)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-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(F)cc2-c2ccnn2CCO)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ADQUCPVWSTWZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4S2/c21-13-1-3-18(15(11-13)17-5-6-24-26(17)8-9-27)30-19-4-2-14(12-16(19)22)32(28,29)25-20-23-7-10-31-20/h1-7,10-12,27H,8-9H2,(H,23,25).
What are the key properties of 3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 478.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).