tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane

C25H37NO4SSi — CID 102079275

IUPACtert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane
SMILESCOc1ccc([C@H]2C[C@@H](CCO[Si](C)(C)C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H37NO4SSi/c1-19-8-14-23(15-9-19)31(27,28)26-21(16-17-30-32(6,7)25(2,3)4)18-24(26)20-10-12-22(29-5)13-11-20/h8-15,21,24H,16-18H2,1-7H3/t21-,24-/m1/s1
InChIKeyJQVYRDVEMIUAMM-ZJSXRUAMSA-N
MW475.73 g/mol
LogP5.92
Rot. Bonds8

About tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane (PubChem CID 102079275) has the molecular formula C25H37NO4SSi and a molecular weight of 475.73 g/mol. Its IUPAC name is tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane
PubChem CID102079275
Molecular FormulaC25H37NO4SSi
Molecular Weight475.73 g/mol
Exact Mass475.22
IUPAC Nametert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane
SMILESCOc1ccc([C@H]2C[C@@H](CCO[Si](C)(C)C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H37NO4SSi/c1-19-8-14-23(15-9-19)31(27,28)26-21(16-17-30-32(6,7)25(2,3)4)18-24(26)20-10-12-22(29-5)13-11-20/h8-15,21,24H,16-18H2,1-7H3/t21-,24-/m1/s1
InChIKeyJQVYRDVEMIUAMM-ZJSXRUAMSA-N
XLogP5.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.73
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[2-[1-(4-methoxyphenyl)aziridin-2-yl]ethoxy]-dimethylsilane
CID 10494970
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870
tert-butyl-dimethyl-[[(2R,3S)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]methoxy]silane
CID 10450874
tert-butyl-dimethyl-[[1-(4-methylphenyl)sulfonyl-3-propylaziridin-2-yl]methoxy]silane
CID 11269094
[(2R,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 59051238
(2S,6S)-6-(4-tert-butylphenyl)-2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155550478
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102585686
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane (CID 102079275) is tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane is COc1ccc([C@H]2C[C@@H](CCO[Si](C)(C)C(C)(C)C)N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane?
The InChIKey is JQVYRDVEMIUAMM-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H37NO4SSi/c1-19-8-14-23(15-9-19)31(27,28)26-21(16-17-30-32(6,7)25(2,3)4)18-24(26)20-10-12-22(29-5)13-11-20/h8-15,21,24H,16-18H2,1-7H3/t21-,24-/m1/s1.
What are the key properties of tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane has a molecular weight of 475.73 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(2S,4R)-4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 102079275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).