ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate

C20H21ClN2O5S — CID 141176134

IUPACethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)=CN(c2ncccc2Cl)C1
InChIInChI=1S/C20H21ClN2O5S/c1-3-27-20(24)15-11-16(13-23(12-15)19-18(21)5-4-10-22-19)28-29(25,26)17-8-6-14(2)7-9-17/h4-10,13,15H,3,11-12H2,1-2H3
InChIKeyLDBIWBFJWGRLRA-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.68
Rot. Bonds6

About ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate

ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate (PubChem CID 141176134) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate
PubChem CID141176134
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)=CN(c2ncccc2Cl)C1
InChIInChI=1S/C20H21ClN2O5S/c1-3-27-20(24)15-11-16(13-23(12-15)19-18(21)5-4-10-22-19)28-29(25,26)17-8-6-14(2)7-9-17/h4-10,13,15H,3,11-12H2,1-2H3
InChIKeyLDBIWBFJWGRLRA-UHFFFAOYSA-N
XLogP3.68
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate (CID 141176134) is ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate is CCOC(=O)C1CC(OS(=O)(=O)c2ccc(C)cc2)=CN(c2ncccc2Cl)C1.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate?
The InChIKey is LDBIWBFJWGRLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-3-27-20(24)15-11-16(13-23(12-15)19-18(21)5-4-10-22-19)28-29(25,26)17-8-6-14(2)7-9-17/h4-10,13,15H,3,11-12H2,1-2H3.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate has a molecular weight of 436.92 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydro-2H-pyridine-3-carboxylate is sourced from PubChem (CID 141176134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).