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

C15H19NO4S — CID 15937223

IUPACmethyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1CC(C)=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-11-4-6-13(7-5-11)21(18,19)16-9-8-12(2)10-14(16)15(17)20-3/h4-8,14H,9-10H2,1-3H3
InChIKeyQSUXIIVFEYHSGG-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.88
Rot. Bonds3

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

methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (PubChem CID 15937223) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
PubChem CID15937223
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Namemethyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate
SMILESCOC(=O)C1CC(C)=CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H19NO4S/c1-11-4-6-13(7-5-11)21(18,19)16-9-8-12(2)10-14(16)15(17)20-3/h4-8,14H,9-10H2,1-3H3
InChIKeyQSUXIIVFEYHSGG-UHFFFAOYSA-N
XLogP1.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-((4-Methylphenyl)sulfonyl)piperidine-2-carboxylic acid
CID 2928142
Tosyl-D-Proline
CID 445504
1-(Toluene-4-sulfonyl)-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 391527
1-(Toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid
CID 563461
Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
trans-4-Hydroxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 6930803
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
(2S)-1-(4-methylbenzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 691957
4-Benzenesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569012
4-Methanesulfonyloxy-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569013
1-Benzenesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569038
1-Methanesulfonyl-4-(toluene-4-sulfonyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569061

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The IUPAC name of methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate (CID 15937223) is methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The canonical SMILES for methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is COC(=O)C1CC(C)=CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
The InChIKey is QSUXIIVFEYHSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-11-4-6-13(7-5-11)21(18,19)16-9-8-12(2)10-14(16)15(17)20-3/h4-8,14H,9-10H2,1-3H3.
What are the key properties of methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate?
methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate has a molecular weight of 309.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylate is sourced from PubChem (CID 15937223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).