methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate

C22H22N2O5S — CID 10836184

IUPACmethyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESC=CCN1C(=O)C(C(=O)OC)C(c2ccccc2)C=C1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-13-24-19(16-9-11-17(12-10-16)30(23,27)28)14-18(15-7-5-4-6-8-15)20(21(24)25)22(26)29-2/h3-12,14,18,20H,1,13H2,2H3,(H2,23,27,28)
InChIKeyGDSGHUMJHYMESF-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.28
Rot. Bonds6

About methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate

methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 10836184) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID10836184
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Namemethyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESC=CCN1C(=O)C(C(=O)OC)C(c2ccccc2)C=C1c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H22N2O5S/c1-3-13-24-19(16-9-11-17(12-10-16)30(23,27)28)14-18(15-7-5-4-6-8-15)20(21(24)25)22(26)29-2/h3-12,14,18,20H,1,13H2,2H3,(H2,23,27,28)
InChIKeyGDSGHUMJHYMESF-UHFFFAOYSA-N
XLogP2.28
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745724
methyl (2R,3R)-1-ethyl-5-oxo-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155517026
methyl (2R,3R)-5-oxo-1-propan-2-yl-2-(4-sulfamoylphenyl)pyrrolidine-3-carboxylate
CID 155543228
methyl 1-ethyl-6-methyl-3-(4-methylphenyl)sulfonyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 49859028
(3R,4S,6R)-4-(Trifluoromethyl)-2-oxo-6-phenyl-1-tosylpiperidine-3-carboxylic acid methyl ester
CID 132506678
Methyl 2-(6-oxo-5-phenyl-1-tosylpiperidin-2-yl)acetate
CID 177217653
Prop-2-enyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10625698
methyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 10667858
Methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10672242
Methyl 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10719863
Dimethyl 2-[[2-[[buta-2,3-dienyl-(4-methylphenyl)sulfonylamino]methyl]phenyl]methyl]propanedioate
CID 44224508
methyl (2S)-2-[(2R)-1-(4-methylphenyl)sulfonyl-2-propyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
CID 122383838

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (CID 10836184) is methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is C=CCN1C(=O)C(C(=O)OC)C(c2ccccc2)C=C1c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is GDSGHUMJHYMESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-3-13-24-19(16-9-11-17(12-10-16)30(23,27)28)14-18(15-7-5-4-6-8-15)20(21(24)25)22(26)29-2/h3-12,14,18,20H,1,13H2,2H3,(H2,23,27,28).
What are the key properties of methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10836184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).