methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate

C14H17NO4S — CID 587715

IUPACmethyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1CC=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO4S/c1-11-6-8-12(9-7-11)20(17,18)15-10-4-3-5-13(15)14(16)19-2/h3-4,6-9,13H,5,10H2,1-2H3
InChIKeyOLKHPCDVNWNHFP-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.49
Rot. Bonds3

About methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 587715) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID587715
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1CC=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17NO4S/c1-11-6-8-12(9-7-11)20(17,18)15-10-4-3-5-13(15)14(16)19-2/h3-4,6-9,13H,5,10H2,1-2H3
InChIKeyOLKHPCDVNWNHFP-UHFFFAOYSA-N
XLogP1.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 587715) is methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is COC(=O)C1CC=CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is OLKHPCDVNWNHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-11-6-8-12(9-7-11)20(17,18)15-10-4-3-5-13(15)14(16)19-2/h3-4,6-9,13H,5,10H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 587715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).