4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C21H12ClF3N4O3S — CID 71716211

IUPAC4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)cn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnnc2)cc1F
InChIInChI=1S/C21H12ClF3N4O3S/c22-13-1-3-18(15(7-13)12-5-6-27-28-10-12)32-19-8-17(25)20(9-16(19)24)33(30,31)29-21-4-2-14(23)11-26-21/h1-11H,(H,26,29)
InChIKeyLXADKIJGXMHOCS-UHFFFAOYSA-N
MW492.87 g/mol
LogP5.20
Rot. Bonds6

About 4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 71716211) has the molecular formula C21H12ClF3N4O3S and a molecular weight of 492.87 g/mol. Its IUPAC name is 4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID71716211
Molecular FormulaC21H12ClF3N4O3S
Molecular Weight492.87 g/mol
Exact Mass492.03
IUPAC Name4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(F)cn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnnc2)cc1F
InChIInChI=1S/C21H12ClF3N4O3S/c22-13-1-3-18(15(7-13)12-5-6-27-28-10-12)32-19-8-17(25)20(9-16(19)24)33(30,31)29-21-4-2-14(23)11-26-21/h1-11H,(H,26,29)
InChIKeyLXADKIJGXMHOCS-UHFFFAOYSA-N
XLogP5.20
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.87
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 71716211) is 4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is O=S(=O)(Nc1ccc(F)cn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2ccnnc2)cc1F.
What is the InChIKey of 4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is LXADKIJGXMHOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N4O3S/c22-13-1-3-18(15(7-13)12-5-6-27-28-10-12)32-19-8-17(25)20(9-16(19)24)33(30,31)29-21-4-2-14(23)11-26-21/h1-11H,(H,26,29).
What are the key properties of 4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 492.87 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-pyridazin-4-ylphenoxy)-2,5-difluoro-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 71716211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).