prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate

C21H20N2O5S — CID 10811605

IUPACprop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)NC(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-2-12-28-21(25)19-17(14-6-4-3-5-7-14)13-18(23-20(19)24)15-8-10-16(11-9-15)29(22,26)27/h2-11,13,17,19H,1,12H2,(H,23,24)(H2,22,26,27)
InChIKeyKMSWMXQKVBBNAE-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.93
Rot. Bonds6

About prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate

prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 10811605) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID10811605
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameprop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESC=CCOC(=O)C1C(=O)NC(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1
InChIInChI=1S/C21H20N2O5S/c1-2-12-28-21(25)19-17(14-6-4-3-5-7-14)13-18(23-20(19)24)15-8-10-16(11-9-15)29(22,26)27/h2-11,13,17,19H,1,12H2,(H,23,24)(H2,22,26,27)
InChIKeyKMSWMXQKVBBNAE-UHFFFAOYSA-N
XLogP1.93
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate (CID 10811605) is prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate is C=CCOC(=O)C1C(=O)NC(c2ccc(S(N)(=O)=O)cc2)=CC1c1ccccc1.
What is the InChIKey of prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is KMSWMXQKVBBNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-2-12-28-21(25)19-17(14-6-4-3-5-7-14)13-18(23-20(19)24)15-8-10-16(11-9-15)29(22,26)27/h2-11,13,17,19H,1,12H2,(H,23,24)(H2,22,26,27).
What are the key properties of prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-oxo-4-phenyl-6-(4-sulfamoylphenyl)-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 10811605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).