4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid

C20H15N3O4S — CID 118720974

IUPAC4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(C(=O)O)cc4)n3n2)c1
InChIInChI=1S/C20H15N3O4S/c1-28(26,27)16-4-2-3-15(11-16)17-9-10-19-21-12-18(23(19)22-17)13-5-7-14(8-6-13)20(24)25/h2-12H,1H3,(H,24,25)
InChIKeyOIQRTOJREFJHPD-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.16
Rot. Bonds4

About 4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid

4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid (PubChem CID 118720974) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
PubChem CID118720974
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
SMILESCS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(C(=O)O)cc4)n3n2)c1
InChIInChI=1S/C20H15N3O4S/c1-28(26,27)16-4-2-3-15(11-16)17-9-10-19-21-12-18(23(19)22-17)13-5-7-14(8-6-13)20(24)25/h2-12H,1H3,(H,24,25)
InChIKeyOIQRTOJREFJHPD-UHFFFAOYSA-N
XLogP3.16
TPSA101.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The IUPAC name of 4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid (CID 118720974) is 4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid is CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4ccc(C(=O)O)cc4)n3n2)c1.
What is the InChIKey of 4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
The InChIKey is OIQRTOJREFJHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-28(26,27)16-4-2-3-15(11-16)17-9-10-19-21-12-18(23(19)22-17)13-5-7-14(8-6-13)20(24)25/h2-12H,1H3,(H,24,25).
What are the key properties of 4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid?
4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid has a molecular weight of 393.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 118720974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).