1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one

C15H11F2NO3S — CID 44570751

IUPAC1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one
SMILESCS(=O)(=O)c1ccccc1C#Cc1ccc(=O)n(C(F)F)c1
InChIInChI=1S/C15H11F2NO3S/c1-22(20,21)13-5-3-2-4-12(13)8-6-11-7-9-14(19)18(10-11)15(16)17/h2-5,7,9-10,15H,1H3
InChIKeyBSBRFVFAOXGWNY-UHFFFAOYSA-N
MW323.32 g/mol
LogP2.05
Rot. Bonds2

About 1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one

1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one (PubChem CID 44570751) has the molecular formula C15H11F2NO3S and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one.

Molecular Properties

Compound Name1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one
PubChem CID44570751
Molecular FormulaC15H11F2NO3S
Molecular Weight323.32 g/mol
Exact Mass323.04
IUPAC Name1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one
SMILESCS(=O)(=O)c1ccccc1C#Cc1ccc(=O)n(C(F)F)c1
InChIInChI=1S/C15H11F2NO3S/c1-22(20,21)13-5-3-2-4-12(13)8-6-11-7-9-14(19)18(10-11)15(16)17/h2-5,7,9-10,15H,1H3
InChIKeyBSBRFVFAOXGWNY-UHFFFAOYSA-N
XLogP2.05
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one?
The IUPAC name of 1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one (CID 44570751) is 1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one.
What is the SMILES notation for 1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one?
The canonical SMILES for 1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one is CS(=O)(=O)c1ccccc1C#Cc1ccc(=O)n(C(F)F)c1.
What is the InChIKey of 1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one?
The InChIKey is BSBRFVFAOXGWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO3S/c1-22(20,21)13-5-3-2-4-12(13)8-6-11-7-9-14(19)18(10-11)15(16)17/h2-5,7,9-10,15H,1H3.
What are the key properties of 1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one?
1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one has a molecular weight of 323.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-5-[2-(2-methylsulfonylphenyl)ethynyl]pyridin-2-one is sourced from PubChem (CID 44570751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).