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

C26H24N2O5S — CID 10672242

IUPACmethyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C26H24N2O5S/c1-33-26(30)24-22(19-10-6-3-7-11-19)16-23(20-12-14-21(15-13-20)34(27,31)32)28(25(24)29)17-18-8-4-2-5-9-18/h2-16,22,24H,17H2,1H3,(H2,27,31,32)
InChIKeyYXTVSTRMCUJKIU-UHFFFAOYSA-N
MW476.55 g/mol
LogP3.29
Rot. Bonds6

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

methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 10672242) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID10672242
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Namemethyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C26H24N2O5S/c1-33-26(30)24-22(19-10-6-3-7-11-19)16-23(20-12-14-21(15-13-20)34(27,31)32)28(25(24)29)17-18-8-4-2-5-9-18/h2-16,22,24H,17H2,1H3,(H2,27,31,32)
InChIKeyYXTVSTRMCUJKIU-UHFFFAOYSA-N
XLogP3.29
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10769704
(3R,4S,6R)-4-(Trifluoromethyl)-2-oxo-6-phenyl-1-tosylpiperidine-3-carboxylic acid methyl ester
CID 132506678
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 2-oxo-4-phenyl-1-(2-phenylethyl)-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10719863
Methyl 2-oxo-4-phenyl-1-prop-2-enyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate
CID 10836184
dimethyl 4-(4-methylphenyl)sulfonyl-6-phenyl-3,11b-dihydro-2H-pyridazino[6,1-a]isoquinoline-1,1-dicarboxylate
CID 101954597
methyl (2S)-2-[(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyrrol-5-yl]-2-phenylacetate
CID 122383840
ethyl 2-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3,5-diphenyl-2,3-dihydropyrrol-2-yl]prop-2-enoate
CID 139091832
Methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
CID 55994018
tert-butyl (3R)-3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate
CID 58292224
Tert-butyl 3-phenyl-3-[[4-[(4-phenylphenyl)sulfonylamino]cyclohexanecarbonyl]amino]propanoate
CID 76743702

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate (CID 10672242) is methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is COC(=O)C1C(=O)N(Cc2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1.
What is the InChIKey of methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is YXTVSTRMCUJKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-33-26(30)24-22(19-10-6-3-7-11-19)16-23(20-12-14-21(15-13-20)34(27,31)32)28(25(24)29)17-18-8-4-2-5-9-18/h2-16,22,24H,17H2,1H3,(H2,27,31,32).
What are the key properties of methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate?
methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 476.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 10672242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).