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

C21H23NO3S — CID 11639263

IUPAC1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CCC(c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H23NO3S/c1-15-4-8-18(9-5-15)21-13-10-19(17(3)23)14-22(21)26(24,25)20-11-6-16(2)7-12-20/h4-12,21H,13-14H2,1-3H3
InChIKeyCSJNEFRDTYDHNK-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.95
Rot. Bonds4

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

1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (PubChem CID 11639263) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
PubChem CID11639263
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CCC(c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H23NO3S/c1-15-4-8-18(9-5-15)21-13-10-19(17(3)23)14-22(21)26(24,25)20-11-6-16(2)7-12-20/h4-12,21H,13-14H2,1-3H3
InChIKeyCSJNEFRDTYDHNK-UHFFFAOYSA-N
XLogP3.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The IUPAC name of 1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (CID 11639263) is 1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is CC(=O)C1=CCC(c2ccc(C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The InChIKey is CSJNEFRDTYDHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-15-4-8-18(9-5-15)21-13-10-19(17(3)23)14-22(21)26(24,25)20-11-6-16(2)7-12-20/h4-12,21H,13-14H2,1-3H3.
What are the key properties of 1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone has a molecular weight of 369.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is sourced from PubChem (CID 11639263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).