2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide

C23H31N5O5S — CID 42439793

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide (PubChem CID 42439793) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
• PubChem CID: 42439793
• Molecular Formula: C23H31N5O5S
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.20
• IUPAC Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide
• SMILES: CC1(C)Cc2cccc(OCC(=O)NCCCS(=O)(=O)N3CCN(c4ncccn4)CC3)c2O1
• InChI: InChI=1S/C23H31N5O5S/c1-23(2)16-18-6-3-7-19(21(18)33-23)32-17-20(29)24-10-5-15-34(30,31)28-13-11-27(12-14-28)22-25-8-4-9-26-22/h3-4,6-9H,5,10-17H2,1-2H3,(H,24,29)
• InChIKey: LPFRGVMVCYDNRM-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide?

The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide (CID 42439793) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide.

What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide?

The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide is CC1(C)Cc2cccc(OCC(=O)NCCCS(=O)(=O)N3CCN(c4ncccn4)CC3)c2O1.

What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide?

The InChIKey is LPFRGVMVCYDNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-23(2)16-18-6-3-7-19(21(18)33-23)32-17-20(29)24-10-5-15-34(30,31)28-13-11-27(12-14-28)22-25-8-4-9-26-22/h3-4,6-9H,5,10-17H2,1-2H3,(H,24,29).

What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide?

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide has a molecular weight of 489.60 g/mol, XLogP of 1.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropyl]acetamide is sourced from PubChem (CID 42439793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).