methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate

C14H15NO5S — CID 11381307

IUPACmethyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C14H15NO5S/c1-10-5-7-11(8-6-10)21(18,19)15-9-3-4-12(13(15)16)14(17)20-2/h4-8H,3,9H2,1-2H3
InChIKeyIACWOBQSFRBRNJ-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.02
Rot. Bonds3

About methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate

methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate (PubChem CID 11381307) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
PubChem CID11381307
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Namemethyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C14H15NO5S/c1-10-5-7-11(8-6-10)21(18,19)15-9-3-4-12(13(15)16)14(17)20-2/h4-8H,3,9H2,1-2H3
InChIKeyIACWOBQSFRBRNJ-UHFFFAOYSA-N
XLogP1.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
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dimethyl 1-(4-methylphenyl)sulfonyl-3,4,4a,7-tetrahydro-2H-quinoline-5,6-dicarboxylate
CID 11246735
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539991
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
methyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydroindole-4-carboxylate
CID 11069487
methyl 1-(4-methylphenyl)sulfonyl-3-methylsulfonyloxy-3,6-dihydro-2H-pyridine-4-carboxylate
CID 135074084
methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate
CID 54724102
methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
CID 12646133
ethyl 2-[1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrol-5-yl]-3-phenylpropanoate
CID 146170058
methyl 2-methoxy-9-(4-methylphenyl)sulfonyl-4-oxo-3-propan-2-yl-7,8-dihydropyrimido[4,5-b]azepine-6-carboxylate
CID 14690384
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate (CID 11381307) is methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate is COC(=O)C1=CCCN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate?
The InChIKey is IACWOBQSFRBRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-10-5-7-11(8-6-10)21(18,19)15-9-3-4-12(13(15)16)14(17)20-2/h4-8H,3,9H2,1-2H3.
What are the key properties of methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate?
methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 11381307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).