[(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate

C20H18N2O6S — CID 102159717

IUPAC[(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)N2CC=C/C(=C\OC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C20H18N2O6S/c1-15-4-10-19(11-5-15)29(26,27)21-12-2-3-16(13-21)14-28-20(23)17-6-8-18(9-7-17)22(24)25/h2-11,14H,12-13H2,1H3/b16-14+
InChIKeyFGSDXUNRUMBFPL-JQIJEIRASA-N
MW414.44 g/mol
LogP3.20
Rot. Bonds5

About [(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate

[(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate (PubChem CID 102159717) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is [(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate
PubChem CID102159717
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name[(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate
SMILESCc1ccc(S(=O)(=O)N2CC=C/C(=C\OC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C20H18N2O6S/c1-15-4-10-19(11-5-15)29(26,27)21-12-2-3-16(13-21)14-28-20(23)17-6-8-18(9-7-17)22(24)25/h2-11,14H,12-13H2,1H3/b16-14+
InChIKeyFGSDXUNRUMBFPL-JQIJEIRASA-N
XLogP3.20
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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[5-amino-1-(4-methylphenyl)sulfonylpyrazol-3-yl] 4-nitrobenzoate
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1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride
CID 20786981
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
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CID 10969213
(3Z,7Z)-1-(4-methylphenyl)sulfonyl-2,5,6,9-tetrahydroazonine
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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate?
The IUPAC name of [(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate (CID 102159717) is [(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate.
What is the SMILES notation for [(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate?
The canonical SMILES for [(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate is Cc1ccc(S(=O)(=O)N2CC=C/C(=C\OC(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of [(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate?
The InChIKey is FGSDXUNRUMBFPL-JQIJEIRASA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-15-4-10-19(11-5-15)29(26,27)21-12-2-3-16(13-21)14-28-20(23)17-6-8-18(9-7-17)22(24)25/h2-11,14H,12-13H2,1H3/b16-14+.
What are the key properties of [(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate?
[(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate has a molecular weight of 414.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-methylphenyl)sulfonyl-2,6-dihydropyridin-3-ylidene]methyl] 4-nitrobenzoate is sourced from PubChem (CID 102159717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).