(5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one

C15H19NO3S — CID 11437826

IUPAC(5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C(=O)CC[C@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO3S/c1-3-10-16-13(6-9-15(16)17)11-20(18,19)14-7-4-12(2)5-8-14/h3-5,7-8,13H,1,6,9-11H2,2H3/t13-/m0/s1
InChIKeyLKALXOUJSLVGHV-ZDUSSCGKSA-N
MW293.39 g/mol
LogP1.95
Rot. Bonds5

About (5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one

(5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 11437826) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one
PubChem CID11437826
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one
SMILESC=CCN1C(=O)CC[C@H]1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO3S/c1-3-10-16-13(6-9-15(16)17)11-20(18,19)14-7-4-12(2)5-8-14/h3-5,7-8,13H,1,6,9-11H2,2H3/t13-/m0/s1
InChIKeyLKALXOUJSLVGHV-ZDUSSCGKSA-N
XLogP1.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.95
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

(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 57001804
(5S)-1,5-bis(prop-2-enyl)pyrrolidin-2-one
CID 11286664
(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane
CID 15907589
2-[(2S)-5-oxo-1-prop-2-enylpyrrolidin-2-yl]acetyl chloride
CID 57184729
1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
CID 13268798
(5S,6R)-5-hydroxy-6-methyl-1-prop-2-enylpiperidin-2-one
CID 118169161
[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10383848
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
3-(4-methylphenyl)sulfonyl-2-prop-2-enyl-3H-isoindol-1-one
CID 102139926
(5S)-5-[2-(benzylamino)ethyl]-1-prop-2-enylpyrrolidin-2-one
CID 42164276

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one (CID 11437826) is (5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one is C=CCN1C(=O)CC[C@H]1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one?
The InChIKey is LKALXOUJSLVGHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-3-10-16-13(6-9-15(16)17)11-20(18,19)14-7-4-12(2)5-8-14/h3-5,7-8,13H,1,6,9-11H2,2H3/t13-/m0/s1.
What are the key properties of (5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one?
(5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 293.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 11437826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).