[N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate

C25H28F3N3O6S — CID 91170254

About [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate

[N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate (PubChem CID 91170254) has the molecular formula C25H28F3N3O6S and a molecular weight of 555.58 g/mol. Its IUPAC name is [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate
• PubChem CID: 91170254
• Molecular Formula: C25H28F3N3O6S
• Molecular Weight: 555.58 g/mol
• Exact Mass: 555.17
• IUPAC Name: [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(C)cc1N(OC(=O)C(F)(F)F)S(=O)(=O)c1cc(CN2CC(C)NC(C)C2)c2occc2c1
• InChI: InChI=1S/C25H28F3N3O6S/c1-15-5-6-22(35-4)21(9-15)31(37-24(32)25(26,27)28)38(33,34)20-10-18-7-8-36-23(18)19(11-20)14-30-12-16(2)29-17(3)13-30/h5-11,16-17,29H,12-14H2,1-4H3
• InChIKey: DUOJPJIEYIEDDD-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate?

The IUPAC name of [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate (CID 91170254) is [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate?

The canonical SMILES for [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate is COc1ccc(C)cc1N(OC(=O)C(F)(F)F)S(=O)(=O)c1cc(CN2CC(C)NC(C)C2)c2occc2c1.

What is the InChIKey of [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate?

The InChIKey is DUOJPJIEYIEDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O6S/c1-15-5-6-22(35-4)21(9-15)31(37-24(32)25(26,27)28)38(33,34)20-10-18-7-8-36-23(18)19(11-20)14-30-12-16(2)29-17(3)13-30/h5-11,16-17,29H,12-14H2,1-4H3.

What are the key properties of [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate?

[N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate has a molecular weight of 555.58 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [N-[[7-[(3,5-dimethylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]sulfonyl]-2-methoxy-5-methylanilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91170254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).