tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane

C24H37NO3SSi — CID 101270903

IUPACtert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane
SMILESC=C[C@H]1CCC[C@@]1(O[Si](C)(C)C(C)(C)C)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H37NO3SSi/c1-8-20-10-9-16-24(20,28-30(6,7)23(3,4)5)21-15-17-25(18-21)29(26,27)22-13-11-19(2)12-14-22/h8,11-15,20H,1,9-10,16-18H2,2-7H3/t20-,24-/m0/s1
InChIKeyNLGWGNVYRIZBFZ-RDPSFJRHSA-N
MW447.72 g/mol
LogP5.67
Rot. Bonds6

About tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane

tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane (PubChem CID 101270903) has the molecular formula C24H37NO3SSi and a molecular weight of 447.72 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane
PubChem CID101270903
Molecular FormulaC24H37NO3SSi
Molecular Weight447.72 g/mol
Exact Mass447.23
IUPAC Nametert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane
SMILESC=C[C@H]1CCC[C@@]1(O[Si](C)(C)C(C)(C)C)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C24H37NO3SSi/c1-8-20-10-9-16-24(20,28-30(6,7)23(3,4)5)21-15-17-25(18-21)29(26,27)22-13-11-19(2)12-14-22/h8,11-15,20H,1,9-10,16-18H2,2-7H3/t20-,24-/m0/s1
InChIKeyNLGWGNVYRIZBFZ-RDPSFJRHSA-N
XLogP5.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.72
LogP ≤ 55.67
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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Related Compounds

3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-diene
CID 134866059
trimethyl-[(1S,2S)-2-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopropyl]silane
CID 101388735
trimethyl-[1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethenyl]silane
CID 102254531
tert-butyl-dimethyl-[[(3S)-1-(4-methylphenyl)sulfonyl-6-[1-tri(propan-2-yl)silyloxycyclobutyl]-3,4-dihydro-2H-pyridin-3-yl]oxy]silane
CID 11227146
3-ethenyl-5-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 102224159
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023
trimethyl-[(Z)-2-[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-1-yl]ethenyl]silane
CID 102078814
(3R,4S)-3-methyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylpiperidine-4-carbaldehyde
CID 127053517
1-(4-methylphenyl)sulfonyl-3-[(E)-prop-1-enyl]-2,5-dihydropyrrole
CID 153475099
(6R,8R)-8-tert-butyl-12-(4-methylphenyl)sulfonyl-7-oxa-12-azatricyclo[7.4.0.02,6]trideca-1,9-diene
CID 102112620
3-[(E)-2-(4-methylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole
CID 135054306
5-methylidene-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 11109078

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane (CID 101270903) is tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane is C=C[C@H]1CCC[C@@]1(O[Si](C)(C)C(C)(C)C)C1=CCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane?
The InChIKey is NLGWGNVYRIZBFZ-RDPSFJRHSA-N. The full InChI is InChI=1S/C24H37NO3SSi/c1-8-20-10-9-16-24(20,28-30(6,7)23(3,4)5)21-15-17-25(18-21)29(26,27)22-13-11-19(2)12-14-22/h8,11-15,20H,1,9-10,16-18H2,2-7H3/t20-,24-/m0/s1.
What are the key properties of tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane?
tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane has a molecular weight of 447.72 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-2-ethenyl-1-[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]cyclopentyl]oxy-dimethylsilane is sourced from PubChem (CID 101270903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).