(3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one

C18H16ClNO3S — CID 70275793

IUPAC(3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(/C(=C2/CCNC2=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClNO3S/c1-24(22,23)15-8-4-13(5-9-15)17(16-10-11-20-18(16)21)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3,(H,20,21)/b17-16-
InChIKeyAHXQUHRKYNZHPW-MSUUIHNZSA-N
MW361.85 g/mol
LogP3.07
Rot. Bonds3

About (3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one

(3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one (PubChem CID 70275793) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is (3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one
PubChem CID70275793
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name(3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(/C(=C2/CCNC2=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H16ClNO3S/c1-24(22,23)15-8-4-13(5-9-15)17(16-10-11-20-18(16)21)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3,(H,20,21)/b17-16-
InChIKeyAHXQUHRKYNZHPW-MSUUIHNZSA-N
XLogP3.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.07
H-Bond Donors ≤ 51
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 (3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one?
The IUPAC name of (3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one (CID 70275793) is (3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one.
What is the SMILES notation for (3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one?
The canonical SMILES for (3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one is CS(=O)(=O)c1ccc(/C(=C2/CCNC2=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one?
The InChIKey is AHXQUHRKYNZHPW-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-24(22,23)15-8-4-13(5-9-15)17(16-10-11-20-18(16)21)12-2-6-14(19)7-3-12/h2-9H,10-11H2,1H3,(H,20,21)/b17-16-.
What are the key properties of (3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one?
(3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one has a molecular weight of 361.85 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-chlorophenyl)-(4-methylsulfonylphenyl)methylidene]pyrrolidin-2-one is sourced from PubChem (CID 70275793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).