3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine

C20H17N3O4S2 — CID 90670290

IUPAC3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)cc1
InChIInChI=1S/C20H17N3O4S2/c1-28(24,25)16-7-3-14(4-8-16)18-11-12-20-21-13-19(23(20)22-18)15-5-9-17(10-6-15)29(2,26)27/h3-13H,1-2H3
InChIKeyXHLXSVKEOOLBHF-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.87
Rot. Bonds4

About 3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine

3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine (PubChem CID 90670290) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
PubChem CID90670290
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine
SMILESCS(=O)(=O)c1ccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)cc1
InChIInChI=1S/C20H17N3O4S2/c1-28(24,25)16-7-3-14(4-8-16)18-11-12-20-21-13-19(23(20)22-18)15-5-9-17(10-6-15)29(2,26)27/h3-13H,1-2H3
InChIKeyXHLXSVKEOOLBHF-UHFFFAOYSA-N
XLogP2.87
TPSA98.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine?
The IUPAC name of 3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine (CID 90670290) is 3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine is CS(=O)(=O)c1ccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)cc1.
What is the InChIKey of 3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine?
The InChIKey is XHLXSVKEOOLBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-28(24,25)16-7-3-14(4-8-16)18-11-12-20-21-13-19(23(20)22-18)15-5-9-17(10-6-15)29(2,26)27/h3-13H,1-2H3.
What are the key properties of 3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine?
3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine has a molecular weight of 427.51 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 90670290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).