(5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

C21H31F2NO3SSi — CID 146828998

IUPAC(5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESC=CCC[C@H]1CC(CC)(C(F)(F)[Si](C)(C)C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H31F2NO3SSi/c1-7-9-10-17-15-20(8-2,21(22,23)29(4,5)6)19(25)24(17)28(26,27)18-13-11-16(3)12-14-18/h7,11-14,17H,1,8-10,15H2,2-6H3/t17-,20?/m0/s1
InChIKeySDQCWWPLSHGODF-DIMJTDRSSA-N
MW443.63 g/mol
LogP5.16
Rot. Bonds8

About (5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one

(5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (PubChem CID 146828998) has the molecular formula C21H31F2NO3SSi and a molecular weight of 443.63 g/mol. Its IUPAC name is (5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
PubChem CID146828998
Molecular FormulaC21H31F2NO3SSi
Molecular Weight443.63 g/mol
Exact Mass443.18
IUPAC Name(5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
SMILESC=CCC[C@H]1CC(CC)(C(F)(F)[Si](C)(C)C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H31F2NO3SSi/c1-7-9-10-17-15-20(8-2,21(22,23)29(4,5)6)19(25)24(17)28(26,27)18-13-11-16(3)12-14-18/h7,11-14,17H,1,8-10,15H2,2-6H3/t17-,20?/m0/s1
InChIKeySDQCWWPLSHGODF-DIMJTDRSSA-N
XLogP5.16
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The IUPAC name of (5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one (CID 146828998) is (5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is C=CCC[C@H]1CC(CC)(C(F)(F)[Si](C)(C)C)C(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
The InChIKey is SDQCWWPLSHGODF-DIMJTDRSSA-N. The full InChI is InChI=1S/C21H31F2NO3SSi/c1-7-9-10-17-15-20(8-2,21(22,23)29(4,5)6)19(25)24(17)28(26,27)18-13-11-16(3)12-14-18/h7,11-14,17H,1,8-10,15H2,2-6H3/t17-,20?/m0/s1.
What are the key properties of (5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one?
(5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one has a molecular weight of 443.63 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-but-3-enyl-3-[difluoro(trimethylsilyl)methyl]-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one is sourced from PubChem (CID 146828998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).