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

C24H21FN2O4S — CID 148923677

IUPAC3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
SMILESCCOc1cc(F)ccc1S(=O)(=O)c1ccc(CCC(=O)c2ccc3nccn3c2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-2-31-22-15-19(25)7-11-23(22)32(29,30)20-8-3-17(4-9-20)5-10-21(28)18-6-12-24-26-13-14-27(24)16-18/h3-4,6-9,11-16H,2,5,10H2,1H3
InChIKeyPKOPUKMCTVCRPU-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.52
Rot. Bonds8

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

3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one (PubChem CID 148923677) has the molecular formula C24H21FN2O4S and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
PubChem CID148923677
Molecular FormulaC24H21FN2O4S
Molecular Weight452.51 g/mol
Exact Mass452.12
IUPAC Name3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one
SMILESCCOc1cc(F)ccc1S(=O)(=O)c1ccc(CCC(=O)c2ccc3nccn3c2)cc1
InChIInChI=1S/C24H21FN2O4S/c1-2-31-22-15-19(25)7-11-23(22)32(29,30)20-8-3-17(4-9-20)5-10-21(28)18-6-12-24-26-13-14-27(24)16-18/h3-4,6-9,11-16H,2,5,10H2,1H3
InChIKeyPKOPUKMCTVCRPU-UHFFFAOYSA-N
XLogP4.52
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
The IUPAC name of 3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one (CID 148923677) is 3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one.
What is the SMILES notation for 3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
The canonical SMILES for 3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one is CCOc1cc(F)ccc1S(=O)(=O)c1ccc(CCC(=O)c2ccc3nccn3c2)cc1.
What is the InChIKey of 3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
The InChIKey is PKOPUKMCTVCRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4S/c1-2-31-22-15-19(25)7-11-23(22)32(29,30)20-8-3-17(4-9-20)5-10-21(28)18-6-12-24-26-13-14-27(24)16-18/h3-4,6-9,11-16H,2,5,10H2,1H3.
What are the key properties of 3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one?
3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one has a molecular weight of 452.51 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxy-4-fluorophenyl)sulfonylphenyl]-1-imidazo[1,2-a]pyridin-6-ylpropan-1-one is sourced from PubChem (CID 148923677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).