5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C22H26BrF3N4O6S — CID 146062449

About 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146062449) has the molecular formula C22H26BrF3N4O6S and a molecular weight of 611.44 g/mol. Its IUPAC name is 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146062449
• Molecular Formula: C22H26BrF3N4O6S
• Molecular Weight: 611.44 g/mol
• Exact Mass: 610.07
• IUPAC Name: 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
• SMILES: COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25BrN4O4S.C2HF3O2/c1-29-13-10-23-20(26)18-14-16(4-7-19(18)25-11-8-22-9-12-25)24-30(27,28)17-5-2-15(21)3-6-17;3-2(4,5)1(6)7/h2-7,14,22,24H,8-13H2,1H3,(H,23,26);(H,6,7)
• InChIKey: QBZFSGDULKDNAV-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.44
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146062449) is 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1N1CCNCC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

The InChIKey is QBZFSGDULKDNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O4S.C2HF3O2/c1-29-13-10-23-20(26)18-14-16(4-7-19(18)25-11-8-22-9-12-25)24-30(27,28)17-5-2-15(21)3-6-17;3-2(4,5)1(6)7/h2-7,14,22,24H,8-13H2,1H3,(H,23,26);(H,6,7).

What are the key properties of 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?

5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-bromophenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).