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

C20H15ClF2N4O4S2 — CID 71717550

IUPAC5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2CCO)cc1F
InChIInChI=1S/C20H15ClF2N4O4S2/c21-14-8-19(33(29,30)26-20-10-32-11-24-20)15(23)9-18(14)31-17-2-1-12(22)7-13(17)16-3-4-25-27(16)5-6-28/h1-4,7-11,26,28H,5-6H2
InChIKeyRVSYKZICTORNTD-UHFFFAOYSA-N
MW512.95 g/mol
LogP4.52
Rot. Bonds8

About 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 71717550) has the molecular formula C20H15ClF2N4O4S2 and a molecular weight of 512.95 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID71717550
Molecular FormulaC20H15ClF2N4O4S2
Molecular Weight512.95 g/mol
Exact Mass512.02
IUPAC Name5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2CCO)cc1F
InChIInChI=1S/C20H15ClF2N4O4S2/c21-14-8-19(33(29,30)26-20-10-32-11-24-20)15(23)9-18(14)31-17-2-1-12(22)7-13(17)16-3-4-25-27(16)5-6-28/h1-4,7-11,26,28H,5-6H2
InChIKeyRVSYKZICTORNTD-UHFFFAOYSA-N
XLogP4.52
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 71717550) is 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(F)cc2-c2ccnn2CCO)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is RVSYKZICTORNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N4O4S2/c21-14-8-19(33(29,30)26-20-10-32-11-24-20)15(23)9-18(14)31-17-2-1-12(22)7-13(17)16-3-4-25-27(16)5-6-28/h1-4,7-11,26,28H,5-6H2.
What are the key properties of 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 512.95 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[4-fluoro-2-[2-(2-hydroxyethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 71717550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).