tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane

C33H37NO2SSi — CID 59053091

IUPACtert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C33H37NO2SSi/c1-26-20-22-28(23-21-26)37(35,36)34-24-31(27-14-8-5-9-15-27)32(25-34)38(33(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,31-32H,24-25H2,1-4H3/t31-,32+/m0/s1
InChIKeyJCKGQZCUARLEGK-AJQTZOPKSA-N
MW539.82 g/mol
LogP6.22
Rot. Bonds6

About tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane

tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane (PubChem CID 59053091) has the molecular formula C33H37NO2SSi and a molecular weight of 539.82 g/mol. Its IUPAC name is tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane
PubChem CID59053091
Molecular FormulaC33H37NO2SSi
Molecular Weight539.82 g/mol
Exact Mass539.23
IUPAC Nametert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C33H37NO2SSi/c1-26-20-22-28(23-21-26)37(35,36)34-24-31(27-14-8-5-9-15-27)32(25-34)38(33(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,31-32H,24-25H2,1-4H3/t31-,32+/m0/s1
InChIKeyJCKGQZCUARLEGK-AJQTZOPKSA-N
XLogP6.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.82
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
(4R)-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992661
3-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992751
(1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane
CID 135053897
tert-butyl-[[(2R,4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylazetidin-2-yl]methoxy]-diphenylsilane
CID 59052953
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992749
(4R)-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992660
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739
(1R,5S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-1-[(1R,2R)-2-phenylcyclopropyl]-3-azabicyclo[3.1.0]hexane
CID 139043151

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane?
The IUPAC name of tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane (CID 59053091) is tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane?
The canonical SMILES for tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane is Cc1ccc(S(=O)(=O)N2C[C@@H]([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane?
The InChIKey is JCKGQZCUARLEGK-AJQTZOPKSA-N. The full InChI is InChI=1S/C33H37NO2SSi/c1-26-20-22-28(23-21-26)37(35,36)34-24-31(27-14-8-5-9-15-27)32(25-34)38(33(2,3)4,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-23,31-32H,24-25H2,1-4H3/t31-,32+/m0/s1.
What are the key properties of tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane?
tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane has a molecular weight of 539.82 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane is sourced from PubChem (CID 59053091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).