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

C18H12ClFN4O3S2 — CID 71716175

IUPAC4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(F)c1
InChIInChI=1S/C18H12ClFN4O3S2/c19-11-1-3-16(13(9-11)15-5-6-22-23-15)27-17-4-2-12(10-14(17)20)29(25,26)24-18-21-7-8-28-18/h1-10H,(H,21,24)(H,22,23)
InChIKeySJEMJCSNBLTLBB-UHFFFAOYSA-N
MW450.90 g/mol
LogP4.92
Rot. Bonds6

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

4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716175) has the molecular formula C18H12ClFN4O3S2 and a molecular weight of 450.90 g/mol. Its IUPAC name is 4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716175
Molecular FormulaC18H12ClFN4O3S2
Molecular Weight450.90 g/mol
Exact Mass450.00
IUPAC Name4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(F)c1
InChIInChI=1S/C18H12ClFN4O3S2/c19-11-1-3-16(13(9-11)15-5-6-22-23-15)27-17-4-2-12(10-14(17)20)29(25,26)24-18-21-7-8-28-18/h1-10H,(H,21,24)(H,22,23)
InChIKeySJEMJCSNBLTLBB-UHFFFAOYSA-N
XLogP4.92
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.90
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716175) is 4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(F)c1.
What is the InChIKey of 4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is SJEMJCSNBLTLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClFN4O3S2/c19-11-1-3-16(13(9-11)15-5-6-22-23-15)27-17-4-2-12(10-14(17)20)29(25,26)24-18-21-7-8-28-18/h1-10H,(H,21,24)(H,22,23).
What are the key properties of 4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 450.90 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).