2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde

C22H27NO3SSi — CID 10971698

IUPAC2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/[Si](C)(C)c3ccccc3)C(CC=O)C2)cc1
InChIInChI=1S/C22H27NO3SSi/c1-18-9-11-21(12-10-18)27(25,26)23-15-19(13-14-24)20(16-23)17-28(2,3)22-7-5-4-6-8-22/h4-12,14,17,19H,13,15-16H2,1-3H3/b20-17-
InChIKeySVDAFOUTWJGQSO-JZJYNLBNSA-N
MW413.62 g/mol
LogP3.29
Rot. Bonds6

About 2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde

2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde (PubChem CID 10971698) has the molecular formula C22H27NO3SSi and a molecular weight of 413.62 g/mol. Its IUPAC name is 2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
PubChem CID10971698
Molecular FormulaC22H27NO3SSi
Molecular Weight413.62 g/mol
Exact Mass413.15
IUPAC Name2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
SMILESCc1ccc(S(=O)(=O)N2C/C(=C/[Si](C)(C)c3ccccc3)C(CC=O)C2)cc1
InChIInChI=1S/C22H27NO3SSi/c1-18-9-11-21(12-10-18)27(25,26)23-15-19(13-14-24)20(16-23)17-28(2,3)22-7-5-4-6-8-22/h4-12,14,17,19H,13,15-16H2,1-3H3/b20-17-
InChIKeySVDAFOUTWJGQSO-JZJYNLBNSA-N
XLogP3.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.62
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Ethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 10569108
(4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 10690342
5-Methyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 10936272
(5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-3-trimethylsilylpyrrolidin-2-one
CID 10618079
(4R,5R)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
CID 15474985
(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 23731210
methyl (2S,3S,4E)-4-[1-[dimethyl(phenyl)silyl]ethylidene]-1-(4-methylphenyl)sulfonyl-3-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 44521581
3-Methyl-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 46703874
(6S)-5-[dimethyl(phenyl)silyl]-6,8-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,4,6-tetrahydrocyclopenta[c]azepin-7-one
CID 71663010
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-triethylsilylethenone
CID 100985225
2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
CID 101487076
(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde
CID 102109583

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde?
The IUPAC name of 2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde (CID 10971698) is 2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde?
The canonical SMILES for 2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde is Cc1ccc(S(=O)(=O)N2C/C(=C/[Si](C)(C)c3ccccc3)C(CC=O)C2)cc1.
What is the InChIKey of 2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde?
The InChIKey is SVDAFOUTWJGQSO-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H27NO3SSi/c1-18-9-11-21(12-10-18)27(25,26)23-15-19(13-14-24)20(16-23)17-28(2,3)22-7-5-4-6-8-22/h4-12,14,17,19H,13,15-16H2,1-3H3/b20-17-.
What are the key properties of 2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde?
2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde has a molecular weight of 413.62 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[[dimethyl(phenyl)silyl]methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde is sourced from PubChem (CID 10971698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).