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

C18H11ClF2N4O3S2 — CID 71716839

IUPAC4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1
InChIInChI=1S/C18H11ClF2N4O3S2/c19-11-1-3-15(13(5-11)10-7-23-24-8-10)28-16-4-2-12(6-14(16)20)30(26,27)25-18-22-9-17(21)29-18/h1-9H,(H,22,25)(H,23,24)
InChIKeyPMNADRJVYKPMKS-UHFFFAOYSA-N
MW468.89 g/mol
LogP5.06
Rot. Bonds6

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

4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716839) has the molecular formula C18H11ClF2N4O3S2 and a molecular weight of 468.89 g/mol. Its IUPAC name is 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716839
Molecular FormulaC18H11ClF2N4O3S2
Molecular Weight468.89 g/mol
Exact Mass467.99
IUPAC Name4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1
InChIInChI=1S/C18H11ClF2N4O3S2/c19-11-1-3-15(13(5-11)10-7-23-24-8-10)28-16-4-2-12(6-14(16)20)30(26,27)25-18-22-9-17(21)29-18/h1-9H,(H,22,25)(H,23,24)
InChIKeyPMNADRJVYKPMKS-UHFFFAOYSA-N
XLogP5.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.89
LogP ≤ 55.06
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-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (CID 71716839) is 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1ncc(F)s1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1.
What is the InChIKey of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is PMNADRJVYKPMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4O3S2/c19-11-1-3-15(13(5-11)10-7-23-24-8-10)28-16-4-2-12(6-14(16)20)30(26,27)25-18-22-9-17(21)29-18/h1-9H,(H,22,25)(H,23,24).
What are the key properties of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 468.89 g/mol, XLogP of 5.06, 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-4-yl)phenoxy]-3-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).