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

C20H22ClNO2SSi — CID 10621217

IUPAC2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane
SMILESCc1ccc(S(=O)(=O)N2[C@H](C#C[Si](C)(C)C)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO2SSi/c1-15-5-11-18(12-6-15)25(23,24)22-19(13-14-26(2,3)4)20(22)16-7-9-17(21)10-8-16/h5-12,19-20H,1-4H3/t19-,20-,22?/m1/s1
InChIKeyKSZQZILYZWUFCO-JLMWTWJWSA-N
MW404.01 g/mol
LogP4.64
Rot. Bonds3

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

2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane (PubChem CID 10621217) has the molecular formula C20H22ClNO2SSi and a molecular weight of 404.01 g/mol. Its IUPAC name is 2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane
PubChem CID10621217
Molecular FormulaC20H22ClNO2SSi
Molecular Weight404.01 g/mol
Exact Mass403.08
IUPAC Name2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane
SMILESCc1ccc(S(=O)(=O)N2[C@H](C#C[Si](C)(C)C)[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO2SSi/c1-15-5-11-18(12-6-15)25(23,24)22-19(13-14-26(2,3)4)20(22)16-7-9-17(21)10-8-16/h5-12,19-20H,1-4H3/t19-,20-,22?/m1/s1
InChIKeyKSZQZILYZWUFCO-JLMWTWJWSA-N
XLogP4.64
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.01
LogP ≤ 54.64
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,3S)-1-(benzenesulfonyl)-3-phenylaziridin-2-yl]ethynyl-trimethylsilane
CID 101176254
2-[(2R,3S)-3-cyclohexyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane
CID 11111578
(3R)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyloxaziridine
CID 12598044
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
4-(4-chlorophenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369122
(2S,3S)-N,N-dimethyl-3-(4-methylphenyl)-1-(4-methylphenyl)sulfonylaziridine-2-carboxamide
CID 102330824
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
5-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 78141035
2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-4-one
CID 11689079
(2R)-2-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1041495

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane (CID 10621217) is 2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane is Cc1ccc(S(=O)(=O)N2[C@H](C#C[Si](C)(C)C)[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane?
The InChIKey is KSZQZILYZWUFCO-JLMWTWJWSA-N. The full InChI is InChI=1S/C20H22ClNO2SSi/c1-15-5-11-18(12-6-15)25(23,24)22-19(13-14-26(2,3)4)20(22)16-7-9-17(21)10-8-16/h5-12,19-20H,1-4H3/t19-,20-,22?/m1/s1.
What are the key properties of 2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane?
2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane has a molecular weight of 404.01 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-3-(4-chlorophenyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 10621217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).