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

C25H32FN3O5S — CID 42175607

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

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide (PubChem CID 42175607) has the molecular formula C25H32FN3O5S and a molecular weight of 505.61 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide
• PubChem CID: 42175607
• Molecular Formula: C25H32FN3O5S
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide
• SMILES: CC1(C)Cc2cccc(OCC(=O)NCCCS(=O)(=O)N3CCN(c4ccccc4F)CC3)c2O1
• InChI: InChI=1S/C25H32FN3O5S/c1-25(2)17-19-7-5-10-22(24(19)34-25)33-18-23(30)27-11-6-16-35(31,32)29-14-12-28(13-15-29)21-9-4-3-8-20(21)26/h3-5,7-10H,6,11-18H2,1-2H3,(H,27,30)
• InChIKey: NPYNTAGFVLWULG-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide?

The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide (CID 42175607) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide.

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

The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide is CC1(C)Cc2cccc(OCC(=O)NCCCS(=O)(=O)N3CCN(c4ccccc4F)CC3)c2O1.

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

The InChIKey is NPYNTAGFVLWULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O5S/c1-25(2)17-19-7-5-10-22(24(19)34-25)33-18-23(30)27-11-6-16-35(31,32)29-14-12-28(13-15-29)21-9-4-3-8-20(21)26/h3-5,7-10H,6,11-18H2,1-2H3,(H,27,30).

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

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide has a molecular weight of 505.61 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-fluorophenyl)piperazin-1-yl]sulfonylpropyl]acetamide is sourced from PubChem (CID 42175607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).