methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate

C21H21NO4S — CID 11199945

IUPACmethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate
SMILESCOC(=O)/C=C1\C=C(c2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H21NO4S/c1-16-8-10-20(11-9-16)27(24,25)22-14-17(13-21(23)26-2)12-19(15-22)18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3/b17-13+
InChIKeyYYOJYDLNBBIMAG-GHRIWEEISA-N
MW383.47 g/mol
LogP3.18
Rot. Bonds4

About methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate

methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate (PubChem CID 11199945) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate
PubChem CID11199945
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Namemethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate
SMILESCOC(=O)/C=C1\C=C(c2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C21H21NO4S/c1-16-8-10-20(11-9-16)27(24,25)22-14-17(13-21(23)26-2)12-19(15-22)18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3/b17-13+
InChIKeyYYOJYDLNBBIMAG-GHRIWEEISA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate (CID 11199945) is methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate is COC(=O)/C=C1\C=C(c2ccccc2)CN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate?
The InChIKey is YYOJYDLNBBIMAG-GHRIWEEISA-N. The full InChI is InChI=1S/C21H21NO4S/c1-16-8-10-20(11-9-16)27(24,25)22-14-17(13-21(23)26-2)12-19(15-22)18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3/b17-13+.
What are the key properties of methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate?
methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate has a molecular weight of 383.47 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[1-(4-methylphenyl)sulfonyl-5-phenyl-2,6-dihydropyridin-3-ylidene]acetate is sourced from PubChem (CID 11199945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).