ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate

C15H16ClFN2O5S — CID 91530435

IUPACethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate
SMILESCCOC(=O)C1=NC(c2ccc(Cl)cc2F)CC(=NOS(C)(=O)=O)C1
InChIInChI=1S/C15H16ClFN2O5S/c1-3-23-15(20)14-8-10(19-24-25(2,21)22)7-13(18-14)11-5-4-9(16)6-12(11)17/h4-6,13H,3,7-8H2,1-2H3
InChIKeyCKPLFLKYPYZPMC-UHFFFAOYSA-N
MW390.82 g/mol
LogP2.65
Rot. Bonds5

About ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate

ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate (PubChem CID 91530435) has the molecular formula C15H16ClFN2O5S and a molecular weight of 390.82 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate
PubChem CID91530435
Molecular FormulaC15H16ClFN2O5S
Molecular Weight390.82 g/mol
Exact Mass390.05
IUPAC Nameethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate
SMILESCCOC(=O)C1=NC(c2ccc(Cl)cc2F)CC(=NOS(C)(=O)=O)C1
InChIInChI=1S/C15H16ClFN2O5S/c1-3-23-15(20)14-8-10(19-24-25(2,21)22)7-13(18-14)11-5-4-9(16)6-12(11)17/h4-6,13H,3,7-8H2,1-2H3
InChIKeyCKPLFLKYPYZPMC-UHFFFAOYSA-N
XLogP2.65
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate?
The IUPAC name of ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate (CID 91530435) is ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate?
The canonical SMILES for ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate is CCOC(=O)C1=NC(c2ccc(Cl)cc2F)CC(=NOS(C)(=O)=O)C1.
What is the InChIKey of ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate?
The InChIKey is CKPLFLKYPYZPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2O5S/c1-3-23-15(20)14-8-10(19-24-25(2,21)22)7-13(18-14)11-5-4-9(16)6-12(11)17/h4-6,13H,3,7-8H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate?
ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate has a molecular weight of 390.82 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-fluorophenyl)-4-methylsulfonyloxyimino-3,5-dihydro-2H-pyridine-6-carboxylate is sourced from PubChem (CID 91530435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).