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

C20H21NO3S — CID 51359261

IUPAC1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2cccc(C)c2)C1
InChIInChI=1S/C20H21NO3S/c1-15-7-6-10-19(13-15)25(23,24)21-14-18(16(2)22)11-12-20(21)17-8-4-3-5-9-17/h3-11,13,20H,12,14H2,1-2H3
InChIKeyCQIHHXKISAOZTD-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.65
Rot. Bonds4

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

1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (PubChem CID 51359261) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
PubChem CID51359261
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2cccc(C)c2)C1
InChIInChI=1S/C20H21NO3S/c1-15-7-6-10-19(13-15)25(23,24)21-14-18(16(2)22)11-12-20(21)17-8-4-3-5-9-17/h3-11,13,20H,12,14H2,1-2H3
InChIKeyCQIHHXKISAOZTD-UHFFFAOYSA-N
XLogP3.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone (CID 51359261) is 1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is CC(=O)C1=CCC(c2ccccc2)N(S(=O)(=O)c2cccc(C)c2)C1.
What is the InChIKey of 1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The InChIKey is CQIHHXKISAOZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-15-7-6-10-19(13-15)25(23,24)21-14-18(16(2)22)11-12-20(21)17-8-4-3-5-9-17/h3-11,13,20H,12,14H2,1-2H3.
What are the key properties of 1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone?
1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone has a molecular weight of 355.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone is sourced from PubChem (CID 51359261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).