2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C22H14F2N6O2S — CID 16821329

IUPAC2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc3nnc(-c4cccnc4)n3n2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C22H14F2N6O2S/c23-16-5-9-20(18(24)12-16)33(31,32)29-17-6-3-14(4-7-17)19-8-10-21-26-27-22(30(21)28-19)15-2-1-11-25-13-15/h1-13,29H
InChIKeyHITBPNGRGIKIFK-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.93
Rot. Bonds5

About 2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 16821329) has the molecular formula C22H14F2N6O2S and a molecular weight of 464.46 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
PubChem CID16821329
Molecular FormulaC22H14F2N6O2S
Molecular Weight464.46 g/mol
Exact Mass464.09
IUPAC Name2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc3nnc(-c4cccnc4)n3n2)cc1)c1ccc(F)cc1F
InChIInChI=1S/C22H14F2N6O2S/c23-16-5-9-20(18(24)12-16)33(31,32)29-17-6-3-14(4-7-17)19-8-10-21-26-27-22(30(21)28-19)15-2-1-11-25-13-15/h1-13,29H
InChIKeyHITBPNGRGIKIFK-UHFFFAOYSA-N
XLogP3.93
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 16821329) is 2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2ccc3nnc(-c4cccnc4)n3n2)cc1)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is HITBPNGRGIKIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N6O2S/c23-16-5-9-20(18(24)12-16)33(31,32)29-17-6-3-14(4-7-17)19-8-10-21-26-27-22(30(21)28-19)15-2-1-11-25-13-15/h1-13,29H.
What are the key properties of 2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 464.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16821329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).