N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid

C24H25F3N4O5S2 — CID 146062492

About N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid

N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146062492) has the molecular formula C24H25F3N4O5S2 and a molecular weight of 570.62 g/mol. Its IUPAC name is N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 146062492
• Molecular Formula: C24H25F3N4O5S2
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.12
• IUPAC Name: N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1ccccc1)c1cc(NS(=O)(=O)c2cccs2)ccc1N1CCNCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H24N4O3S2.C2HF3O2/c27-22(24-16-17-5-2-1-3-6-17)19-15-18(25-31(28,29)21-7-4-14-30-21)8-9-20(19)26-12-10-23-11-13-26;3-2(4,5)1(6)7/h1-9,14-15,23,25H,10-13,16H2,(H,24,27);(H,6,7)
• InChIKey: OIBYZKPPJWNMQM-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	3.52
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'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid (CID 146062492) is N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccccc1)c1cc(NS(=O)(=O)c2cccs2)ccc1N1CCNCC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is OIBYZKPPJWNMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2.C2HF3O2/c27-22(24-16-17-5-2-1-3-6-17)19-15-18(25-31(28,29)21-7-4-14-30-21)8-9-20(19)26-12-10-23-11-13-26;3-2(4,5)1(6)7/h1-9,14-15,23,25H,10-13,16H2,(H,24,27);(H,6,7).

What are the key properties of N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid?

N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 570.62 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-piperazin-1-yl-5-(thiophen-2-ylsulfonylamino)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146062492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).