(3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one

C21H21NO3S — CID 11462756

IUPAC(3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C(\C)c1ccccc1
InChIInChI=1S/C21H21NO3S/c1-4-17-14-22(26(24,25)19-12-10-15(2)11-13-19)21(23)20(17)16(3)18-8-6-5-7-9-18/h4-13,17H,1,14H2,2-3H3/b20-16+
InChIKeyWBIQCQVAHCLPOB-CAPFRKAQSA-N
MW367.47 g/mol
LogP3.80
Rot. Bonds4

About (3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one

(3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one (PubChem CID 11462756) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is (3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one
PubChem CID11462756
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name(3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one
SMILESC=CC1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C(\C)c1ccccc1
InChIInChI=1S/C21H21NO3S/c1-4-17-14-22(26(24,25)19-12-10-15(2)11-13-19)21(23)20(17)16(3)18-8-6-5-7-9-18/h4-13,17H,1,14H2,2-3H3/b20-16+
InChIKeyWBIQCQVAHCLPOB-CAPFRKAQSA-N
XLogP3.80
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
1-tosyl-1H-pyrrol-2(5H)-one
CID 13427336
3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 717239
4-Phenyl-1-(phenylsulfonyl)pyrrolidin-2-one
CID 3930754
1-[(2,4,6-Trimethylphenyl)sulfonyl]pyrrolidin-2-one
CID 766932
(1,3-Dihydro-isoindol-2-yl)-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-methanone
CID 648766
N-benzyl-1-[(4-methylphenyl)sulfonyl]-1,2,3,6-tetrahydropyridine-4-carboxamide
CID 4232719
1-(benzenesulfonyl)-N-(2-phenylethyl)-3,6-dihydro-2H-pyridine-4-carboxamide
CID 6622941
4-(1-Methyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide
CID 90654519
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl]benzenesulfonamide
CID 132961426
1-(4-Phenylphenyl)sulfonylpyrrolidine-2,5-dione
CID 164617594
N-isobutyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 976884

Frequently Asked Questions

What is the IUPAC name of (3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one?
The IUPAC name of (3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one (CID 11462756) is (3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one.
What is the SMILES notation for (3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one?
The canonical SMILES for (3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one is C=CC1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C(\C)c1ccccc1.
What is the InChIKey of (3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one?
The InChIKey is WBIQCQVAHCLPOB-CAPFRKAQSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-4-17-14-22(26(24,25)19-12-10-15(2)11-13-19)21(23)20(17)16(3)18-8-6-5-7-9-18/h4-13,17H,1,14H2,2-3H3/b20-16+.
What are the key properties of (3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one?
(3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one has a molecular weight of 367.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-(1-phenylethylidene)pyrrolidin-2-one is sourced from PubChem (CID 11462756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).