4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide

C27H25N3O4S — CID 5210879

IUPAC4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCc3ccccc3)c(=O)c2c1
InChIInChI=1S/C27H25N3O4S/c1-2-17-30(21-11-7-4-8-12-21)35(33,34)22-13-14-25-23(18-22)26(31)24(19-29-25)27(32)28-16-15-20-9-5-3-6-10-20/h2-14,18-19H,1,15-17H2,(H,28,32)(H,29,31)
InChIKeyGXTHLFXCWFAGEB-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.88
Rot. Bonds9

About 4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide

4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide (PubChem CID 5210879) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide
PubChem CID5210879
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Name4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCc3ccccc3)c(=O)c2c1
InChIInChI=1S/C27H25N3O4S/c1-2-17-30(21-11-7-4-8-12-21)35(33,34)22-13-14-25-23(18-22)26(31)24(19-29-25)27(32)28-16-15-20-9-5-3-6-10-20/h2-14,18-19H,1,15-17H2,(H,28,32)(H,29,31)
InChIKeyGXTHLFXCWFAGEB-UHFFFAOYSA-N
XLogP3.88
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-4-oxo-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide
CID 3519999
N-(2-phenylethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 16547658
6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
CID 15995487
6-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
CID 23795791
6-[ethyl(phenyl)sulfamoyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 3513999
6-[(4-ethoxyphenyl)sulfamoyl]-4-oxo-N-(2-phenylethyl)-1H-quinoline-3-carboxamide
CID 3522985
9-oxo-N-(2-phenylethyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoline-8-carboxamide
CID 43813773
6-(diethylsulfamoyl)-4-oxo-N-(4-phenylbutan-2-yl)-1H-quinoline-3-carboxamide
CID 5216666
6-[(4-fluorophenyl)-methylsulfamoyl]-4-oxo-N-propyl-1H-quinoline-3-carboxamide
CID 4654060
N-[2-(cyclohexen-1-yl)ethyl]-2-fluoro-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 3333418
2-chloro-N-[(4-chlorophenyl)methyl]-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 5211087
N-benzyl-2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 3277354

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide?
The IUPAC name of 4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide (CID 5210879) is 4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide.
What is the SMILES notation for 4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide is C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCc3ccccc3)c(=O)c2c1.
What is the InChIKey of 4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide?
The InChIKey is GXTHLFXCWFAGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-2-17-30(21-11-7-4-8-12-21)35(33,34)22-13-14-25-23(18-22)26(31)24(19-29-25)27(32)28-16-15-20-9-5-3-6-10-20/h2-14,18-19H,1,15-17H2,(H,28,32)(H,29,31).
What are the key properties of 4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide?
4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(2-phenylethyl)-6-[phenyl(prop-2-enyl)sulfamoyl]-1H-quinoline-3-carboxamide is sourced from PubChem (CID 5210879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).