3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one

C19H17Cl2NO3S — CID 57221662

IUPAC3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one
SMILESCN1CCC(=C(c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C19H17Cl2NO3S/c1-22-10-9-15(19(22)23)18(13-5-8-16(20)17(21)11-13)12-3-6-14(7-4-12)26(2,24)25/h3-8,11H,9-10H2,1-2H3
InChIKeyWARPISGVGWIBAL-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.06
Rot. Bonds3

About 3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one

3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one (PubChem CID 57221662) has the molecular formula C19H17Cl2NO3S and a molecular weight of 410.32 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one
PubChem CID57221662
Molecular FormulaC19H17Cl2NO3S
Molecular Weight410.32 g/mol
Exact Mass409.03
IUPAC Name3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one
SMILESCN1CCC(=C(c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C19H17Cl2NO3S/c1-22-10-9-15(19(22)23)18(13-5-8-16(20)17(21)11-13)12-3-6-14(7-4-12)26(2,24)25/h3-8,11H,9-10H2,1-2H3
InChIKeyWARPISGVGWIBAL-UHFFFAOYSA-N
XLogP4.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one (CID 57221662) is 3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one is CN1CCC(=C(c2ccc(S(C)(=O)=O)cc2)c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of 3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one?
The InChIKey is WARPISGVGWIBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO3S/c1-22-10-9-15(19(22)23)18(13-5-8-16(20)17(21)11-13)12-3-6-14(7-4-12)26(2,24)25/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one?
3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one has a molecular weight of 410.32 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)-(4-methylsulfonylphenyl)methylidene]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 57221662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).