[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate

C29H25Cl2F3N2O7S — CID 87480581

About [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate

[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate (PubChem CID 87480581) has the molecular formula C29H25Cl2F3N2O7S and a molecular weight of 673.49 g/mol. Its IUPAC name is [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate
• PubChem CID: 87480581
• Molecular Formula: C29H25Cl2F3N2O7S
• Molecular Weight: 673.49 g/mol
• Exact Mass: 672.07
• IUPAC Name: [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate
• SMILES: COCCNCc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(CN(OC(=O)C(F)(F)F)S(C)(=O)=O)c3)ccc12
• InChI: InChI=1S/C29H25Cl2F3N2O7S/c1-41-11-10-35-15-23-21-8-6-19(13-25(21)42-27(23)26(37)22-9-7-20(30)14-24(22)31)18-5-3-4-17(12-18)16-36(44(2,39)40)43-28(38)29(32,33)34/h3-9,12-14,35H,10-11,15-16H2,1-2H3
• InChIKey: AHIRLPUMDXPOEM-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 115.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.49
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate?

The IUPAC name of [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate (CID 87480581) is [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate is COCCNCc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(CN(OC(=O)C(F)(F)F)S(C)(=O)=O)c3)ccc12.

What is the InChIKey of [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate?

The InChIKey is AHIRLPUMDXPOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F3N2O7S/c1-41-11-10-35-15-23-21-8-6-19(13-25(21)42-27(23)26(37)22-9-7-20(30)14-24(22)31)18-5-3-4-17(12-18)16-36(44(2,39)40)43-28(38)29(32,33)34/h3-9,12-14,35H,10-11,15-16H2,1-2H3.

What are the key properties of [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate?

[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate has a molecular weight of 673.49 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl-methylsulfonylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87480581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).