2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide

C19H14F3N5O3S — CID 121059394

IUPAC2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)c1c(F)cccc1F
InChIInChI=1S/C19H14F3N5O3S/c20-13-4-1-3-12(11-13)19-25-24-16-7-8-17(26-27(16)19)30-10-9-23-31(28,29)18-14(21)5-2-6-15(18)22/h1-8,11,23H,9-10H2
InChIKeyVVNPWYVFKXTIBR-UHFFFAOYSA-N
MW449.41 g/mol
LogP2.57
Rot. Bonds7

About 2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide

2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 121059394) has the molecular formula C19H14F3N5O3S and a molecular weight of 449.41 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
PubChem CID121059394
Molecular FormulaC19H14F3N5O3S
Molecular Weight449.41 g/mol
Exact Mass449.08
IUPAC Name2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)c1c(F)cccc1F
InChIInChI=1S/C19H14F3N5O3S/c20-13-4-1-3-12(11-13)19-25-24-16-7-8-17(26-27(16)19)30-10-9-23-31(28,29)18-14(21)5-2-6-15(18)22/h1-8,11,23H,9-10H2
InChIKeyVVNPWYVFKXTIBR-UHFFFAOYSA-N
XLogP2.57
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?
The IUPAC name of 2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide (CID 121059394) is 2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide.
What is the SMILES notation for 2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?
The canonical SMILES for 2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide is O=S(=O)(NCCOc1ccc2nnc(-c3cccc(F)c3)n2n1)c1c(F)cccc1F.
What is the InChIKey of 2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?
The InChIKey is VVNPWYVFKXTIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O3S/c20-13-4-1-3-12(11-13)19-25-24-16-7-8-17(26-27(16)19)30-10-9-23-31(28,29)18-14(21)5-2-6-15(18)22/h1-8,11,23H,9-10H2.
What are the key properties of 2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide?
2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide has a molecular weight of 449.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 121059394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).