3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one

C₂₈H₂₁FN₂O₄S — CID 158469086

About 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one

3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one (PubChem CID 158469086) has the molecular formula C₂₈H₂₁FN₂O₄S and a molecular weight of 500.55 g/mol. Its IUPAC name is 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
• PubChem CID: 158469086
• Molecular Formula: C₂₈H₂₁FN₂O₄S
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.12
• IUPAC Name: 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
• SMILES: O=C(CCc1ccc(S(=O)(=O)c2cccc(Oc3ccc(F)cc3)c2)cc1)c1ccc2nccn2c1
• InChI: InChI=1S/C28H21FN2O4S/c29-22-8-10-23(11-9-22)35-24-2-1-3-26(18-24)36(33,34)25-12-4-20(5-13-25)6-14-27(32)21-7-15-28-30-16-17-31(28)19-21/h1-5,7-13,15-19H,6,14H2
• InChIKey: HGCWQZHTBWYYTA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 77.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?

The IUPAC name of 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one (CID 158469086) is 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one.

What is the SMILES notation for 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?

The canonical SMILES for 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one is O=C(CCc1ccc(S(=O)(=O)c2cccc(Oc3ccc(F)cc3)c2)cc1)c1ccc2nccn2c1.

What is the InChIKey of 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?

The InChIKey is HGCWQZHTBWYYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN2O4S/c29-22-8-10-23(11-9-22)35-24-2-1-3-26(18-24)36(33,34)25-12-4-20(5-13-25)6-14-27(32)21-7-15-28-30-16-17-31(28)19-21/h1-5,7-13,15-19H,6,14H2.

What are the key properties of 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?

3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one has a molecular weight of 500.55 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(4-fluorophenoxy)phenyl]sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one is sourced from PubChem (CID 158469086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158469086 — identifiers, structure, computed properties (public domain)

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