(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C17H23NO3S — CID 134600463

IUPAC(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESC=CCC[C@H]1CC(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO3S/c1-4-6-7-15-12-14(5-2)17(19)18(15)22(20,21)16-10-8-13(3)9-11-16/h4,8-11,14-15H,1,5-7,12H2,2-3H3/t14?,15-/m0/s1
InChIKeyYKFLYIFEWLHMIM-LOACHALJSA-N
MW321.44 g/mol
LogP3.28
Rot. Bonds6

About (5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 134600463) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID134600463
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESC=CCC[C@H]1CC(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO3S/c1-4-6-7-15-12-14(5-2)17(19)18(15)22(20,21)16-10-8-13(3)9-11-16/h4,8-11,14-15H,1,5-7,12H2,2-3H3/t14?,15-/m0/s1
InChIKeyYKFLYIFEWLHMIM-LOACHALJSA-N
XLogP3.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-but-3-enyl-1-(4-methylphenyl)sulfonylaziridine
CID 102594700
3-ethyl-5-[3-(3-fluorophenyl)-3-hydroxypropyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 175873565
[(3S,5S)-5-but-3-enyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 102055849
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
(5S)-5-ethenyl-1-(4-methylphenyl)sulfonylimidazolidin-2-one
CID 11265602
(4S,5S)-4-ethenyl-3-(4-methylphenyl)sulfonyl-5-propyl-1,3-oxazolidin-2-one
CID 15177618
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
ethyl (5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate
CID 14286492
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
3-ethyl-4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 19893286
4-(bromomethyl)-1-(4-methylphenyl)sulfonylazetidin-2-one
CID 86016527

Frequently Asked Questions

What is the IUPAC name of (5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 134600463) is (5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is C=CCC[C@H]1CC(CC)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is YKFLYIFEWLHMIM-LOACHALJSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-4-6-7-15-12-14(5-2)17(19)18(15)22(20,21)16-10-8-13(3)9-11-16/h4,8-11,14-15H,1,5-7,12H2,2-3H3/t14?,15-/m0/s1.
What are the key properties of (5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 321.44 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-but-3-enyl-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 134600463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).