1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one

C21H17NO3S — CID 57398851

IUPAC1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)C(=Cc2ccncc2)c2ccccc2)cc1
InChIInChI=1S/C21H17NO3S/c1-26(24,25)19-9-7-18(8-10-19)21(23)20(17-5-3-2-4-6-17)15-16-11-13-22-14-12-16/h2-15H,1H3
InChIKeyQGVVRVXIAQZHAX-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.91
Rot. Bonds5

About 1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one

1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 57398851) has the molecular formula C21H17NO3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one
PubChem CID57398851
Molecular FormulaC21H17NO3S
Molecular Weight363.44 g/mol
Exact Mass363.09
IUPAC Name1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one
SMILESCS(=O)(=O)c1ccc(C(=O)C(=Cc2ccncc2)c2ccccc2)cc1
InChIInChI=1S/C21H17NO3S/c1-26(24,25)19-9-7-18(8-10-19)21(23)20(17-5-3-2-4-6-17)15-16-11-13-22-14-12-16/h2-15H,1H3
InChIKeyQGVVRVXIAQZHAX-UHFFFAOYSA-N
XLogP3.91
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of 1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one (CID 57398851) is 1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one is CS(=O)(=O)c1ccc(C(=O)C(=Cc2ccncc2)c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is QGVVRVXIAQZHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S/c1-26(24,25)19-9-7-18(8-10-19)21(23)20(17-5-3-2-4-6-17)15-16-11-13-22-14-12-16/h2-15H,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one?
1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 363.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-2-phenyl-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 57398851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).