N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide

C27H24N6O6S — CID 3122774

About N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide

N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide (PubChem CID 3122774) has the molecular formula C27H24N6O6S and a molecular weight of 560.59 g/mol. Its IUPAC name is N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
• PubChem CID: 3122774
• Molecular Formula: C27H24N6O6S
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.15
• IUPAC Name: N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
• SMILES: COc1cc(NS(=O)(=O)c2ccc(NC(=O)C(=Cc3ccncc3)NC(=O)c3ccccc3)cc2)nc(OC)n1
• InChI: InChI=1S/C27H24N6O6S/c1-38-24-17-23(31-27(32-24)39-2)33-40(36,37)21-10-8-20(9-11-21)29-26(35)22(16-18-12-14-28-15-13-18)30-25(34)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,29,35)(H,30,34)(H,31,32,33)
• InChIKey: IDWOUHPRFXXNBW-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 161.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide (CID 3122774) is N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)C(=Cc3ccncc3)NC(=O)c3ccccc3)cc2)nc(OC)n1.

What is the InChIKey of N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide?

The InChIKey is IDWOUHPRFXXNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O6S/c1-38-24-17-23(31-27(32-24)39-2)33-40(36,37)21-10-8-20(9-11-21)29-26(35)22(16-18-12-14-28-15-13-18)30-25(34)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,29,35)(H,30,34)(H,31,32,33).

What are the key properties of N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide?

N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide has a molecular weight of 560.59 g/mol, XLogP of 3.10, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]anilino]-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3122774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).