methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate

C19H22N2O4SSi — CID 140751822

IUPACmethyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(S(=O)(=O)CC[Si](C)(C)C)c2C#N)cc1
InChIInChI=1S/C19H22N2O4SSi/c1-25-19(22)15-7-5-14(6-8-15)16-9-10-21-18(17(16)13-20)26(23,24)11-12-27(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyDGLLJGCXGOTPPO-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.52
Rot. Bonds6

About methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate

methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate (PubChem CID 140751822) has the molecular formula C19H22N2O4SSi and a molecular weight of 402.55 g/mol. Its IUPAC name is methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate
PubChem CID140751822
Molecular FormulaC19H22N2O4SSi
Molecular Weight402.55 g/mol
Exact Mass402.11
IUPAC Namemethyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(S(=O)(=O)CC[Si](C)(C)C)c2C#N)cc1
InChIInChI=1S/C19H22N2O4SSi/c1-25-19(22)15-7-5-14(6-8-15)16-9-10-21-18(17(16)13-20)26(23,24)11-12-27(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyDGLLJGCXGOTPPO-UHFFFAOYSA-N
XLogP3.52
TPSA97.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate with MolForge

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Related Compounds

Methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate
CID 7759319
Methyl 4-((pyridin-2-ylthio)methyl)benzoate
CID 2741552
Methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate
CID 102311210
Methyl 2-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate
CID 135067321
Methyl 4-[(3-cyano-4,6-dimethyl-2-pyridylthio)methyl]benzoate
CID 16456227
Methyl 2-{[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl}benzenecarboxylate
CID 1488783
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-methylbenzoate
CID 2800628
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl benzoate
CID 2800996
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfonyl]ethyl 4-(trifluoromethyl)benzoate
CID 2800998
Methyl 2-fluoro-5-methylsulfonyl-4-pyridin-3-ylbenzoate
CID 18920021
4-(6-Ethanesulfonyl-pyridin-3-yl)-2-fluoro-benzoic acid
CID 57980115
Methyl 2,5-difluoro-4-[[5-(2-propan-2-yl-4-pyridinyl)-2-pyridinyl]sulfonylmethyl]benzoate
CID 148768312

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate (CID 140751822) is methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccnc(S(=O)(=O)CC[Si](C)(C)C)c2C#N)cc1.
What is the InChIKey of methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate?
The InChIKey is DGLLJGCXGOTPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4SSi/c1-25-19(22)15-7-5-14(6-8-15)16-9-10-21-18(17(16)13-20)26(23,24)11-12-27(2,3)4/h5-10H,11-12H2,1-4H3.
What are the key properties of methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate?
methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate has a molecular weight of 402.55 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfonyl)-4-pyridinyl]benzoate is sourced from PubChem (CID 140751822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).