1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone

C21H23NO3S — CID 134944499

IUPAC1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone
SMILESC=C[C@@H]1[C@@H](C(C)=O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H23NO3S/c1-4-19-20(16(3)23)14-22(21(19)17-8-6-5-7-9-17)26(24,25)18-12-10-15(2)11-13-18/h4-13,19-21H,1,14H2,2-3H3/t19-,20-,21-/m1/s1
InChIKeyBAFGCHZKKMYRDI-NJDAHSKKSA-N
MW369.49 g/mol
LogP3.75
Rot. Bonds5

About 1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone

1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone (PubChem CID 134944499) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone
PubChem CID134944499
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone
SMILESC=C[C@@H]1[C@@H](C(C)=O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H23NO3S/c1-4-19-20(16(3)23)14-22(21(19)17-8-6-5-7-9-17)26(24,25)18-12-10-15(2)11-13-18/h4-13,19-21H,1,14H2,2-3H3/t19-,20-,21-/m1/s1
InChIKeyBAFGCHZKKMYRDI-NJDAHSKKSA-N
XLogP3.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.75
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

4-Phenyl-1-(phenylsulfonyl)pyrrolidin-2-one
CID 3930754
1-[1-(benzenesulfonyl)-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51358989
1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
1-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747525
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-1-methylpyrrolidin-2-one
CID 134143813
N-benzyl-4-(5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 4361852
1-[2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639374
1-[(3S)-2-dodecyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747399
1-[(3S)-2-cyclohexyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747349
1-[(3S)-2-cyclohexyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747367
1-[(3S)-2-benzyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747397

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone (CID 134944499) is 1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone is C=C[C@@H]1[C@@H](C(C)=O)CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone?
The InChIKey is BAFGCHZKKMYRDI-NJDAHSKKSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-4-19-20(16(3)23)14-22(21(19)17-8-6-5-7-9-17)26(24,25)18-12-10-15(2)11-13-18/h4-13,19-21H,1,14H2,2-3H3/t19-,20-,21-/m1/s1.
What are the key properties of 1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone?
1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone has a molecular weight of 369.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R,5S)-4-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-3-yl]ethanone is sourced from PubChem (CID 134944499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).