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

C23H27NO3S — CID 51359256

IUPAC1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CCC(c2ccc(C(C)C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H27NO3S/c1-16(2)19-7-9-20(10-8-19)23-14-11-21(18(4)25)15-24(23)28(26,27)22-12-5-17(3)6-13-22/h5-13,16,23H,14-15H2,1-4H3
InChIKeyBDWRFDWMPDVVNH-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.77
Rot. Bonds5

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

1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone (PubChem CID 51359256) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone
PubChem CID51359256
Molecular FormulaC23H27NO3S
Molecular Weight397.54 g/mol
Exact Mass397.17
IUPAC Name1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone
SMILESCC(=O)C1=CCC(c2ccc(C(C)C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C23H27NO3S/c1-16(2)19-7-9-20(10-8-19)23-14-11-21(18(4)25)15-24(23)28(26,27)22-12-5-17(3)6-13-22/h5-13,16,23H,14-15H2,1-4H3
InChIKeyBDWRFDWMPDVVNH-UHFFFAOYSA-N
XLogP4.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone (CID 51359256) is 1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone is CC(=O)C1=CCC(c2ccc(C(C)C)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone?
The InChIKey is BDWRFDWMPDVVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-16(2)19-7-9-20(10-8-19)23-14-11-21(18(4)25)15-24(23)28(26,27)22-12-5-17(3)6-13-22/h5-13,16,23H,14-15H2,1-4H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone?
1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone has a molecular weight of 397.54 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone is sourced from PubChem (CID 51359256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).