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

C20H19NO5S — CID 11079546

IUPACbenzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC=C(C(=O)OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H19NO5S/c1-15-9-11-17(12-10-15)27(24,25)21-13-5-8-18(19(21)22)20(23)26-14-16-6-3-2-4-7-16/h2-4,6-12H,5,13-14H2,1H3
InChIKeyYMWKLCMPYRMXRT-UHFFFAOYSA-N
MW385.44 g/mol
LogP2.59
Rot. Bonds5

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

benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate (PubChem CID 11079546) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
PubChem CID11079546
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Namebenzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC=C(C(=O)OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H19NO5S/c1-15-9-11-17(12-10-15)27(24,25)21-13-5-8-18(19(21)22)20(23)26-14-16-6-3-2-4-7-16/h2-4,6-12H,5,13-14H2,1H3
InChIKeyYMWKLCMPYRMXRT-UHFFFAOYSA-N
XLogP2.59
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate (CID 11079546) is benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate is Cc1ccc(S(=O)(=O)N2CCC=C(C(=O)OCc3ccccc3)C2=O)cc1.
What is the InChIKey of benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate?
The InChIKey is YMWKLCMPYRMXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-15-9-11-17(12-10-15)27(24,25)21-13-5-8-18(19(21)22)20(23)26-14-16-6-3-2-4-7-16/h2-4,6-12H,5,13-14H2,1H3.
What are the key properties of benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate?
benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 11079546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).