2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone

C19H29NO3SSi — CID 100985225

IUPAC2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone
SMILESCC[Si](CC)(CC)C(=C=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H29NO3SSi/c1-5-25(6-2,7-3)19(15-21)18-9-8-14-20(18)24(22,23)17-12-10-16(4)11-13-17/h10-13,18H,5-9,14H2,1-4H3/t18-/m0/s1
InChIKeyDJRPZEOFJKEVCX-SFHVURJKSA-N
MW379.60 g/mol
LogP3.95
Rot. Bonds7

About 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone

2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone (PubChem CID 100985225) has the molecular formula C19H29NO3SSi and a molecular weight of 379.60 g/mol. Its IUPAC name is 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone.

Molecular Properties

Compound Name2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone
PubChem CID100985225
Molecular FormulaC19H29NO3SSi
Molecular Weight379.60 g/mol
Exact Mass379.16
IUPAC Name2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone
SMILESCC[Si](CC)(CC)C(=C=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H29NO3SSi/c1-5-25(6-2,7-3)19(15-21)18-9-8-14-20(18)24(22,23)17-12-10-16(4)11-13-17/h10-13,18H,5-9,14H2,1-4H3/t18-/m0/s1
InChIKeyDJRPZEOFJKEVCX-SFHVURJKSA-N
XLogP3.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.60
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Tosyl-2-vinyl-pyrrolidine
CID 10944877
Pyrrolidine, 3-methyl-4-methylene-1-[(4-methylphenyl)sulfonyl]-
CID 11107810
2-Ethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 21590951
2,4,4-Trimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 24799391
2,2,4,4-Tetramethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 24799392
Pyrrolidine, 2,5-dimethyl-1-((4-methylphenyl)sulfonyl)-, cis-
CID 157755
(2S)-2-(fluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 91451558
(2R)-2-[(E,3R)-3-fluorobut-1-enyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102431134
2-(1-Fluoro-2-methylbut-1-enyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134848912
(2R,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine
CID 134862851
(2S,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolidine
CID 134863172
[(2S,3R)-3-fluoro-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl-tri(propan-2-yl)silane
CID 135065207

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone?
The IUPAC name of 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone (CID 100985225) is 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone.
What is the SMILES notation for 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone?
The canonical SMILES for 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone is CC[Si](CC)(CC)C(=C=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone?
The InChIKey is DJRPZEOFJKEVCX-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29NO3SSi/c1-5-25(6-2,7-3)19(15-21)18-9-8-14-20(18)24(22,23)17-12-10-16(4)11-13-17/h10-13,18H,5-9,14H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone?
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone has a molecular weight of 379.60 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone is sourced from PubChem (CID 100985225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).