6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide

C22H23N3O5S — CID 11532283

IUPAC6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide
SMILESC=CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccccc3OCC)cc2c1=O
InChIInChI=1S/C22H23N3O5S/c1-4-12-23-22(27)17-14-24-18-11-10-15(13-16(18)21(17)26)31(28,29)25(3)19-8-6-7-9-20(19)30-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3,(H,23,27)(H,24,26)
InChIKeyIVIJZILSKWHMIO-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.67
Rot. Bonds8

About 6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide

6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide (PubChem CID 11532283) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide
PubChem CID11532283
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide
SMILESC=CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccccc3OCC)cc2c1=O
InChIInChI=1S/C22H23N3O5S/c1-4-12-23-22(27)17-14-24-18-11-10-15(13-16(18)21(17)26)31(28,29)25(3)19-8-6-7-9-20(19)30-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3,(H,23,27)(H,24,26)
InChIKeyIVIJZILSKWHMIO-UHFFFAOYSA-N
XLogP2.67
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide?
The IUPAC name of 6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide (CID 11532283) is 6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide.
What is the SMILES notation for 6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide?
The canonical SMILES for 6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide is C=CCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccccc3OCC)cc2c1=O.
What is the InChIKey of 6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide?
The InChIKey is IVIJZILSKWHMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-4-12-23-22(27)17-14-24-18-11-10-15(13-16(18)21(17)26)31(28,29)25(3)19-8-6-7-9-20(19)30-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3,(H,23,27)(H,24,26).
What are the key properties of 6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide?
6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxyphenyl)-methylsulfamoyl]-4-oxo-N-prop-2-enyl-1H-quinoline-3-carboxamide is sourced from PubChem (CID 11532283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).