methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate

C17H20N2O5S — CID 168792354

IUPACmethyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate
SMILES[H]N=S(=O)(c1ccc(C(=O)OC)cc1)c1cncc(COCCOC)c1
InChIInChI=1S/C17H20N2O5S/c1-22-7-8-24-12-13-9-16(11-19-10-13)25(18,21)15-5-3-14(4-6-15)17(20)23-2/h3-6,9-11,18H,7-8,12H2,1-2H3
InChIKeyRNNUCMLIDXRZFW-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.50
Rot. Bonds8

About methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate

methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate (PubChem CID 168792354) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate
PubChem CID168792354
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Namemethyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate
SMILES[H]N=S(=O)(c1ccc(C(=O)OC)cc1)c1cncc(COCCOC)c1
InChIInChI=1S/C17H20N2O5S/c1-22-7-8-24-12-13-9-16(11-19-10-13)25(18,21)15-5-3-14(4-6-15)17(20)23-2/h3-6,9-11,18H,7-8,12H2,1-2H3
InChIKeyRNNUCMLIDXRZFW-UHFFFAOYSA-N
XLogP2.50
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(5-chloro-2-pyridinyl)sulfonimidoyl]benzoate
CID 168792392
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
methyl 4-(2-methoxyethylsulfonylmethyl)benzoate
CID 43414320
methyl 4-(2-methoxyethylperoxycarbonyl)benzoate
CID 58915618
methyl 4-[[2-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]sulfonimidoyl]benzoate
CID 168792695
methyl 5-methylsulfonylpyridine-3-carboxylate
CID 23436925
2-(2-methoxyethoxy)ethyl 4-(methylperoxymethyl)benzoate
CID 59927733
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
N-[2-amino-5-(4-fluorophenyl)phenyl]-4-[[6-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzamide
CID 168792521
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582432
methyl 5-(2-hydroxyethyl)pyridine-3-carboxylate
CID 55266237

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate?
The IUPAC name of methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate (CID 168792354) is methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate?
The canonical SMILES for methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate is [H]N=S(=O)(c1ccc(C(=O)OC)cc1)c1cncc(COCCOC)c1.
What is the InChIKey of methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate?
The InChIKey is RNNUCMLIDXRZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-22-7-8-24-12-13-9-16(11-19-10-13)25(18,21)15-5-3-14(4-6-15)17(20)23-2/h3-6,9-11,18H,7-8,12H2,1-2H3.
What are the key properties of methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate?
methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate has a molecular weight of 364.42 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(2-methoxyethoxymethyl)-3-pyridinyl]sulfonimidoyl]benzoate is sourced from PubChem (CID 168792354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).