dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate

C17H19NO7S — CID 15440140

IUPACdimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1=CC(=O)N(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H19NO7S/c1-11-4-6-13(7-5-11)26(22,23)18-9-8-12(10-14(18)19)15(16(20)24-2)17(21)25-3/h4-7,10,15H,8-9H2,1-3H3
InChIKeyDQYCBWUKIXDOAX-UHFFFAOYSA-N
MW381.41 g/mol
LogP0.80
Rot. Bonds5

About dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate

dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate (PubChem CID 15440140) has the molecular formula C17H19NO7S and a molecular weight of 381.41 g/mol. Its IUPAC name is dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate
PubChem CID15440140
Molecular FormulaC17H19NO7S
Molecular Weight381.41 g/mol
Exact Mass381.09
IUPAC Namedimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1=CC(=O)N(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H19NO7S/c1-11-4-6-13(7-5-11)26(22,23)18-9-8-12(10-14(18)19)15(16(20)24-2)17(21)25-3/h4-7,10,15H,8-9H2,1-3H3
InChIKeyDQYCBWUKIXDOAX-UHFFFAOYSA-N
XLogP0.80
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate?
The IUPAC name of dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate (CID 15440140) is dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate is COC(=O)C(C(=O)OC)C1=CC(=O)N(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate?
The InChIKey is DQYCBWUKIXDOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7S/c1-11-4-6-13(7-5-11)26(22,23)18-9-8-12(10-14(18)19)15(16(20)24-2)17(21)25-3/h4-7,10,15H,8-9H2,1-3H3.
What are the key properties of dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate?
dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate has a molecular weight of 381.41 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridin-4-yl]propanedioate is sourced from PubChem (CID 15440140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).