4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide

C24H19N3O3S — CID 10238145

IUPAC4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C24H19N3O3S/c25-31(29,30)21-12-9-20(10-13-21)16-27-17-26-23-14-11-19(15-22(23)24(27)28)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2,(H2,25,29,30)
InChIKeyAOWUKXFBPGVBDW-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.69
Rot. Bonds4

About 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide

4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide (PubChem CID 10238145) has the molecular formula C24H19N3O3S and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide
PubChem CID10238145
Molecular FormulaC24H19N3O3S
Molecular Weight429.50 g/mol
Exact Mass429.11
IUPAC Name4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIInChI=1S/C24H19N3O3S/c25-31(29,30)21-12-9-20(10-13-21)16-27-17-26-23-14-11-19(15-22(23)24(27)28)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2,(H2,25,29,30)
InChIKeyAOWUKXFBPGVBDW-UHFFFAOYSA-N
XLogP2.69
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide (CID 10238145) is 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1.
What is the InChIKey of 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide?
The InChIKey is AOWUKXFBPGVBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3S/c25-31(29,30)21-12-9-20(10-13-21)16-27-17-26-23-14-11-19(15-22(23)24(27)28)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2,(H2,25,29,30).
What are the key properties of 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide?
4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide has a molecular weight of 429.50 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-6-(3-phenylprop-1-ynyl)quinazolin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 10238145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).