[(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane

C21H35NO3SSi — CID 11133342

IUPAC[(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane
SMILESCO[C@@H]1CC[C@@H](CCC/C=C/C[Si](C)(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H35NO3SSi/c1-18-11-14-20(15-12-18)26(23,24)22-19(13-16-21(22)25-2)10-8-6-7-9-17-27(3,4)5/h7,9,11-12,14-15,19,21H,6,8,10,13,16-17H2,1-5H3/b9-7+/t19-,21-/m1/s1
InChIKeyQBWGFKBBMYNUKA-PWIIPBGMSA-N
MW409.67 g/mol
LogP5.19
Rot. Bonds9

About [(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane

[(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane (PubChem CID 11133342) has the molecular formula C21H35NO3SSi and a molecular weight of 409.67 g/mol. Its IUPAC name is [(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane.

Molecular Properties

Compound Name[(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane
PubChem CID11133342
Molecular FormulaC21H35NO3SSi
Molecular Weight409.67 g/mol
Exact Mass409.21
IUPAC Name[(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane
SMILESCO[C@@H]1CC[C@@H](CCC/C=C/C[Si](C)(C)C)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H35NO3SSi/c1-18-11-14-20(15-12-18)26(23,24)22-19(13-16-21(22)25-2)10-8-6-7-9-17-27(3,4)5/h7,9,11-12,14-15,19,21H,6,8,10,13,16-17H2,1-5H3/b9-7+/t19-,21-/m1/s1
InChIKeyQBWGFKBBMYNUKA-PWIIPBGMSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.67
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde
CID 134833469
2-(4-fluorophenyl)-5-(4-methoxybutyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 10201316
ethyl (Z)-6-[1-(4-methylphenyl)sulfonylaziridin-2-yl]hex-2-enoate
CID 11290674
[(2R,6S)-1-(4-methylphenyl)sulfonyl-6-[(4-methylphenyl)sulfonyloxymethyl]piperidin-2-yl]methyl 4-methylbenzenesulfonate
CID 10919139
3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 10292985
(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 22250478
5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 135051669
(1S,2R,6S)-2-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 101370816
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
3-[(2S,6R)-6-(5-methylfuran-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]propan-1-ol
CID 57338694
1-[3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propyl]pyrazole
CID 10224403

Frequently Asked Questions

What is the IUPAC name of [(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane?
The IUPAC name of [(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane (CID 11133342) is [(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane.
What is the SMILES notation for [(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane?
The canonical SMILES for [(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane is CO[C@@H]1CC[C@@H](CCC/C=C/C[Si](C)(C)C)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane?
The InChIKey is QBWGFKBBMYNUKA-PWIIPBGMSA-N. The full InChI is InChI=1S/C21H35NO3SSi/c1-18-11-14-20(15-12-18)26(23,24)22-19(13-16-21(22)25-2)10-8-6-7-9-17-27(3,4)5/h7,9,11-12,14-15,19,21H,6,8,10,13,16-17H2,1-5H3/b9-7+/t19-,21-/m1/s1.
What are the key properties of [(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane?
[(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane has a molecular weight of 409.67 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-[(2R,5R)-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]hex-2-enyl]-trimethylsilane is sourced from PubChem (CID 11133342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).