5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

C21H22FNO3S — CID 11531161

IUPAC5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCN(C)CC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O
InChIInChI=1S/C21H22FNO3S/c1-23(2)13-16-12-19(14-7-9-18(10-8-14)27(3,25)26)20(21(16)24)15-5-4-6-17(22)11-15/h4-11,16H,12-13H2,1-3H3
InChIKeyQAEJTSAOIJUBNH-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.29
Rot. Bonds5

About 5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one

5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (PubChem CID 11531161) has the molecular formula C21H22FNO3S and a molecular weight of 387.48 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
PubChem CID11531161
Molecular FormulaC21H22FNO3S
Molecular Weight387.48 g/mol
Exact Mass387.13
IUPAC Name5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one
SMILESCN(C)CC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O
InChIInChI=1S/C21H22FNO3S/c1-23(2)13-16-12-19(14-7-9-18(10-8-14)27(3,25)26)20(21(16)24)15-5-4-6-17(22)11-15/h4-11,16H,12-13H2,1-3H3
InChIKeyQAEJTSAOIJUBNH-UHFFFAOYSA-N
XLogP3.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The IUPAC name of 5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one (CID 11531161) is 5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one.
What is the SMILES notation for 5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The canonical SMILES for 5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is CN(C)CC1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O.
What is the InChIKey of 5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
The InChIKey is QAEJTSAOIJUBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3S/c1-23(2)13-16-12-19(14-7-9-18(10-8-14)27(3,25)26)20(21(16)24)15-5-4-6-17(22)11-15/h4-11,16H,12-13H2,1-3H3.
What are the key properties of 5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one?
5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one has a molecular weight of 387.48 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)cyclopent-2-en-1-one is sourced from PubChem (CID 11531161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).