N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

C29H27Cl2F3N2O7S — CID 68513584

About N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid

N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 68513584) has the molecular formula C29H27Cl2F3N2O7S and a molecular weight of 675.51 g/mol. Its IUPAC name is N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 68513584
• Molecular Formula: C29H27Cl2F3N2O7S
• Molecular Weight: 675.51 g/mol
• Exact Mass: 674.09
• IUPAC Name: N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COCCNCc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(CNS(C)(=O)=O)c3)ccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H26Cl2N2O5S.C2HF3O2/c1-35-11-10-30-16-23-21-8-6-19(18-5-3-4-17(12-18)15-31-37(2,33)34)13-25(21)36-27(23)26(32)22-9-7-20(28)14-24(22)29;3-2(4,5)1(6)7/h3-9,12-14,30-31H,10-11,15-16H2,1-2H3;(H,6,7)
• InChIKey: JBPZVXISFNMBPV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.51
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid (CID 68513584) is N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is COCCNCc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(CNS(C)(=O)=O)c3)ccc12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is JBPZVXISFNMBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5S.C2HF3O2/c1-35-11-10-30-16-23-21-8-6-19(18-5-3-4-17(12-18)15-31-37(2,33)34)13-25(21)36-27(23)26(32)22-9-7-20(28)14-24(22)29;3-2(4,5)1(6)7/h3-9,12-14,30-31H,10-11,15-16H2,1-2H3;(H,6,7).

What are the key properties of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid?

N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 675.51 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-methoxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68513584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).