(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one

C19H19NO3S — CID 10854724

IUPAC(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one
SMILESC=C[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO3S/c1-2-16-14-20(13-15-9-5-3-6-10-15)19(21)18(16)24(22,23)17-11-7-4-8-12-17/h2-12,16,18H,1,13-14H2/t16-,18+/m1/s1
InChIKeyQGBWRGZHRUKJLY-AEFFLSMTSA-N
MW341.43 g/mol
LogP2.67
Rot. Bonds5

About (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one

(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one (PubChem CID 10854724) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one
PubChem CID10854724
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one
SMILESC=C[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO3S/c1-2-16-14-20(13-15-9-5-3-6-10-15)19(21)18(16)24(22,23)17-11-7-4-8-12-17/h2-12,16,18H,1,13-14H2/t16-,18+/m1/s1
InChIKeyQGBWRGZHRUKJLY-AEFFLSMTSA-N
XLogP2.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.67
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

methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
2-benzyl-4,6-bis(ethenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione;ethane
CID 145010765
(3S,6S)-1,3-dibenzyl-6-methyl-4-prop-2-enyl-1,4-diazepane-2,5-dione
CID 58982527
(5S)-1-benzyl-5-prop-2-enylpiperidin-2-one
CID 157327222
(3R,4S)-3-(benzenesulfonyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-2-one
CID 101255253
(2S,4R)-4-(benzenesulfonyl)-1-benzyl-2-(trifluoromethyl)pyrrolidine
CID 71534068
(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
CID 101020826
1-benzyl-3-(benzylamino)azetidin-2-one
CID 86116144
3-acetyl-1-benzylazetidin-2-one
CID 13222627
1-benzyl-4-(bromomethyl)-3-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 85096193
(1-benzyl-5-oxopyrrolidin-3-yl)methyl methanesulfonate
CID 71623233
(3R,4R)-1-benzyl-3-hydroxy-4-(hydroxymethyl)pyrrolidin-2-one
CID 11600997

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one (CID 10854724) is (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one is C=C[C@@H]1CN(Cc2ccccc2)C(=O)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one?
The InChIKey is QGBWRGZHRUKJLY-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-2-16-14-20(13-15-9-5-3-6-10-15)19(21)18(16)24(22,23)17-11-7-4-8-12-17/h2-12,16,18H,1,13-14H2/t16-,18+/m1/s1.
What are the key properties of (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one?
(3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one has a molecular weight of 341.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(benzenesulfonyl)-1-benzyl-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 10854724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).