(E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one

C35H29NO3S — CID 11512249

IUPAC(E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)/C=C/c3cccc4ccccc34)=CCC2c2cccc3ccccc23)cc1
InChIInChI=1S/C35H29NO3S/c1-25-16-20-30(21-17-25)40(38,39)36-24-29(18-22-34(36)33-15-7-12-27-9-3-5-14-32(27)33)35(37)23-19-28-11-6-10-26-8-2-4-13-31(26)28/h2-21,23,34H,22,24H2,1H3/b23-19+
InChIKeyUIEYNDVMALMVTI-FCDQGJHFSA-N
MW543.69 g/mol
LogP7.65
Rot. Bonds6

About (E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one

(E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one (PubChem CID 11512249) has the molecular formula C35H29NO3S and a molecular weight of 543.69 g/mol. Its IUPAC name is (E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one
PubChem CID11512249
Molecular FormulaC35H29NO3S
Molecular Weight543.69 g/mol
Exact Mass543.19
IUPAC Name(E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)/C=C/c3cccc4ccccc34)=CCC2c2cccc3ccccc23)cc1
InChIInChI=1S/C35H29NO3S/c1-25-16-20-30(21-17-25)40(38,39)36-24-29(18-22-34(36)33-15-7-12-27-9-3-5-14-32(27)33)35(37)23-19-28-11-6-10-26-8-2-4-13-31(26)28/h2-21,23,34H,22,24H2,1H3/b23-19+
InChIKeyUIEYNDVMALMVTI-FCDQGJHFSA-N
XLogP7.65
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 6609985
1-[2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11639263
1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 11560493
(2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-7-(1-naphthalenyl)-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
CID 51359294
ethyl 1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610099
1-[1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 51359256
1-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 147657959
(2R)-4,5-bis(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-2,3-dihydropyrrole
CID 154715052
1-(4-Methylphenyl)sulfonyl-7-naphthalen-1-yl-3,5-diphenyl-2,3-dihydroazepine
CID 102237118
1-[(2S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 155528493
1-[(2S)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 155536872
1-[(2S)-1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 155537003

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one (CID 11512249) is (E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one is Cc1ccc(S(=O)(=O)N2CC(C(=O)/C=C/c3cccc4ccccc34)=CCC2c2cccc3ccccc23)cc1.
What is the InChIKey of (E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is UIEYNDVMALMVTI-FCDQGJHFSA-N. The full InChI is InChI=1S/C35H29NO3S/c1-25-16-20-30(21-17-25)40(38,39)36-24-29(18-22-34(36)33-15-7-12-27-9-3-5-14-32(27)33)35(37)23-19-28-11-6-10-26-8-2-4-13-31(26)28/h2-21,23,34H,22,24H2,1H3/b23-19+.
What are the key properties of (E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one?
(E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one has a molecular weight of 543.69 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(4-methylphenyl)sulfonyl-2-naphthalen-1-yl-3,6-dihydro-2H-pyridin-5-yl]-3-naphthalen-1-ylprop-2-en-1-one is sourced from PubChem (CID 11512249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).