2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane

C20H29NO2SSi — CID 11111578

IUPAC2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane
SMILESCc1ccc(S(=O)(=O)N2[C@H](C#C[Si](C)(C)C)[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C20H29NO2SSi/c1-16-10-12-18(13-11-16)24(22,23)21-19(14-15-25(2,3)4)20(21)17-8-6-5-7-9-17/h10-13,17,19-20H,5-9H2,1-4H3/t19-,20+,21?/m1/s1
InChIKeyFWACGARZUSZPSP-PDYHCXRVSA-N
MW375.61 g/mol
LogP4.20
Rot. Bonds3

About 2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane

2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane (PubChem CID 11111578) has the molecular formula C20H29NO2SSi and a molecular weight of 375.61 g/mol. Its IUPAC name is 2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane
PubChem CID11111578
Molecular FormulaC20H29NO2SSi
Molecular Weight375.61 g/mol
Exact Mass375.17
IUPAC Name2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane
SMILESCc1ccc(S(=O)(=O)N2[C@H](C#C[Si](C)(C)C)[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C20H29NO2SSi/c1-16-10-12-18(13-11-16)24(22,23)21-19(14-15-25(2,3)4)20(21)17-8-6-5-7-9-17/h10-13,17,19-20H,5-9H2,1-4H3/t19-,20+,21?/m1/s1
InChIKeyFWACGARZUSZPSP-PDYHCXRVSA-N
XLogP4.20
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane
CID 10621217
(1R,2S,4R,5S)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11076294
(1S,2R,4R,5R)-3-(4-methylphenyl)sulfonyl-3-azatricyclo[3.2.1.02,4]octane
CID 11471038
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
2-[(2R,3S)-1-(benzenesulfonyl)-3-phenylaziridin-2-yl]ethynyl-trimethylsilane
CID 101176254
(1S,2R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-2-ol
CID 102032381
(2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 45258802
7-(4-methylphenyl)sulfonyl-2-oxa-7-azabicyclo[4.1.0]heptane
CID 101052943
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 72807316

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane (CID 11111578) is 2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane is Cc1ccc(S(=O)(=O)N2[C@H](C#C[Si](C)(C)C)[C@@H]2C2CCCCC2)cc1.
What is the InChIKey of 2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane?
The InChIKey is FWACGARZUSZPSP-PDYHCXRVSA-N. The full InChI is InChI=1S/C20H29NO2SSi/c1-16-10-12-18(13-11-16)24(22,23)21-19(14-15-25(2,3)4)20(21)17-8-6-5-7-9-17/h10-13,17,19-20H,5-9H2,1-4H3/t19-,20+,21?/m1/s1.
What are the key properties of 2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane?
2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane has a molecular weight of 375.61 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 11111578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).