3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one

C17H15F2NO3S — CID 3753872

IUPAC3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15F2NO3S/c1-20(2)11-16(17(21)12-3-5-13(18)6-4-12)24(22,23)15-9-7-14(19)8-10-15/h3-11H,1-2H3
InChIKeySWSFKIYZLGTLCR-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.02
Rot. Bonds5

About 3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one

3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one (PubChem CID 3753872) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one
PubChem CID3753872
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H15F2NO3S/c1-20(2)11-16(17(21)12-3-5-13(18)6-4-12)24(22,23)15-9-7-14(19)8-10-15/h3-11H,1-2H3
InChIKeySWSFKIYZLGTLCR-UHFFFAOYSA-N
XLogP3.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.02
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 3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one (CID 3753872) is 3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one is CN(C)C=C(C(=O)c1ccc(F)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one?
The InChIKey is SWSFKIYZLGTLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c1-20(2)11-16(17(21)12-3-5-13(18)6-4-12)24(22,23)15-9-7-14(19)8-10-15/h3-11H,1-2H3.
What are the key properties of 3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one?
3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one has a molecular weight of 351.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonylprop-2-en-1-one is sourced from PubChem (CID 3753872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).