(3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C17H19Cl2NO3S — CID 134946197

IUPAC(3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C(/Cl)CCCCl
InChIInChI=1S/C17H19Cl2NO3S/c1-3-13-11-20(17(21)16(13)15(19)5-4-10-18)24(22,23)14-8-6-12(2)7-9-14/h3,6-9,13H,1,4-5,10-11H2,2H3/b16-15+/t13-/m0/s1
InChIKeyARWUAVDAOPXQBV-ZGTROFRASA-N
MW388.32 g/mol
LogP3.84
Rot. Bonds6

About (3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

(3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 134946197) has the molecular formula C17H19Cl2NO3S and a molecular weight of 388.32 g/mol. Its IUPAC name is (3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID134946197
Molecular FormulaC17H19Cl2NO3S
Molecular Weight388.32 g/mol
Exact Mass387.05
IUPAC Name(3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESC=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C(/Cl)CCCCl
InChIInChI=1S/C17H19Cl2NO3S/c1-3-13-11-20(17(21)16(13)15(19)5-4-10-18)24(22,23)14-8-6-12(2)7-9-14/h3,6-9,13H,1,4-5,10-11H2,2H3/b16-15+/t13-/m0/s1
InChIKeyARWUAVDAOPXQBV-ZGTROFRASA-N
XLogP3.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-ethenyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 11013053
3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 23628773
(3S,4S)-3-chloro-4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 101020823
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
1-[3-ethenyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 25149966
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
(3aR,5R,6R)-5-hydroxy-6-methoxy-2-(4-methylphenyl)sulfonyl-3a,4,5,6-tetrahydro-3H-isoindol-1-one
CID 132602276
2-ethenyl-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline
CID 10790460
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
(1R,4R,6S)-6-ethenyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 50900433

Frequently Asked Questions

What is the IUPAC name of (3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 134946197) is (3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is C=C[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C(=O)/C1=C(/Cl)CCCCl.
What is the InChIKey of (3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is ARWUAVDAOPXQBV-ZGTROFRASA-N. The full InChI is InChI=1S/C17H19Cl2NO3S/c1-3-13-11-20(17(21)16(13)15(19)5-4-10-18)24(22,23)14-8-6-12(2)7-9-14/h3,6-9,13H,1,4-5,10-11H2,2H3/b16-15+/t13-/m0/s1.
What are the key properties of (3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 388.32 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R)-3-(1,4-dichlorobutylidene)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 134946197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).