1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone

C20H19Cl2NO3S — CID 51358999

IUPAC1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CCC(c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H19Cl2NO3S/c1-13-3-7-17(8-4-13)27(25,26)23-12-16(14(2)24)6-10-20(23)15-5-9-18(21)19(22)11-15/h3-9,11,20H,10,12H2,1-2H3
InChIKeyHTFATXFPKRUXLX-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.95
Rot. Bonds4

About 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone

1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (PubChem CID 51358999) has the molecular formula C20H19Cl2NO3S and a molecular weight of 424.35 g/mol. Its IUPAC name is 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
PubChem CID51358999
Molecular FormulaC20H19Cl2NO3S
Molecular Weight424.35 g/mol
Exact Mass423.05
IUPAC Name1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CCC(c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C20H19Cl2NO3S/c1-13-3-7-17(8-4-13)27(25,26)23-12-16(14(2)24)6-10-20(23)15-5-9-18(21)19(22)11-15/h3-9,11,20H,10,12H2,1-2H3
InChIKeyHTFATXFPKRUXLX-UHFFFAOYSA-N
XLogP4.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone 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 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The IUPAC name of 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (CID 51358999) is 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The canonical SMILES for 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is CC(=O)C1=CCC(c2ccc(Cl)c(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The InChIKey is HTFATXFPKRUXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO3S/c1-13-3-7-17(8-4-13)27(25,26)23-12-16(14(2)24)6-10-20(23)15-5-9-18(21)19(22)11-15/h3-9,11,20H,10,12H2,1-2H3.
What are the key properties of 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone has a molecular weight of 424.35 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is sourced from PubChem (CID 51358999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).