(4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one

C18H29NO3SSi — CID 10690342

IUPAC(4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
SMILESCC[C@H]1C([Si](C)(C)C)C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC
InChIInChI=1S/C18H29NO3SSi/c1-7-15-16(8-2)19(18(20)17(15)24(4,5)6)23(21,22)14-11-9-13(3)10-12-14/h9-12,15-17H,7-8H2,1-6H3/t15-,16+,17?/m1/s1
InChIKeyMIRVYKMLEJAXIS-GARXDOFDSA-N
MW367.59 g/mol
LogP4.04
Rot. Bonds5

About (4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one

(4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one (PubChem CID 10690342) has the molecular formula C18H29NO3SSi and a molecular weight of 367.59 g/mol. Its IUPAC name is (4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
PubChem CID10690342
Molecular FormulaC18H29NO3SSi
Molecular Weight367.59 g/mol
Exact Mass367.16
IUPAC Name(4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one
SMILESCC[C@H]1C([Si](C)(C)C)C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC
InChIInChI=1S/C18H29NO3SSi/c1-7-15-16(8-2)19(18(20)17(15)24(4,5)6)23(21,22)14-11-9-13(3)10-12-14/h9-12,15-17H,7-8H2,1-6H3/t15-,16+,17?/m1/s1
InChIKeyMIRVYKMLEJAXIS-GARXDOFDSA-N
XLogP4.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.59
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(p-Toluenesulfonyl)-2-pyrrolidinone
CID 563071
N-isopropyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 978022
4-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 3156904
N-isobutyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 976884
N-tert-butyl-4-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 900785
4-methyl-N-(4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl)benzenesulfonamide
CID 16375004
N-cyclopentyl-3-{4-[(isobutylamino)sulfonyl]phenyl}propanamide
CID 1006898
[1-(4-Methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 2932557
N-(5-amino-6-oxo-6-pyrrolidin-1-ylhexyl)-4-methylbenzenesulfonamide
CID 145958299
1-Methyl-4-(4-piperidin-1-ylsulfonylphenyl)pyrrolidin-2-one
CID 162645892
4-(1-methyl-5-oxopyrrolidin-3-yl)-N-propan-2-ylbenzenesulfonamide
CID 162650520
N,N-diethyl-4-(1-methyl-5-oxopyrrolidin-3-yl)benzenesulfonamide
CID 162671082

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one (CID 10690342) is (4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one is CC[C@H]1C([Si](C)(C)C)C(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1CC.
What is the InChIKey of (4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one?
The InChIKey is MIRVYKMLEJAXIS-GARXDOFDSA-N. The full InChI is InChI=1S/C18H29NO3SSi/c1-7-15-16(8-2)19(18(20)17(15)24(4,5)6)23(21,22)14-11-9-13(3)10-12-14/h9-12,15-17H,7-8H2,1-6H3/t15-,16+,17?/m1/s1.
What are the key properties of (4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one?
(4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one has a molecular weight of 367.59 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-diethyl-1-(4-methylphenyl)sulfonyl-3-trimethylsilylpyrrolidin-2-one is sourced from PubChem (CID 10690342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).