4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C20H28IN5O4S — CID 110963572

About 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110963572) has the molecular formula C20H28IN5O4S and a molecular weight of 561.45 g/mol. Its IUPAC name is 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110963572
• Molecular Formula: C20H28IN5O4S
• Molecular Weight: 561.45 g/mol
• Exact Mass: 561.09
• IUPAC Name: 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CC(=O)N1CCN(/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)CC1.I
• InChI: InChI=1S/C20H27N5O4S.HI/c1-16(26)24-10-12-25(13-11-24)20(22-9-8-18-3-2-14-29-18)23-15-17-4-6-19(7-5-17)30(21,27)28;/h2-7,14H,8-13,15H2,1H3,(H,22,23)(H2,21,27,28);1H
• InChIKey: GFZRKKTYQQIEND-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 121.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 110963572) is 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CC(=O)N1CCN(/C(=N/Cc2ccc(S(N)(=O)=O)cc2)NCCc2ccco2)CC1.I.

What is the InChIKey of 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is GFZRKKTYQQIEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4S.HI/c1-16(26)24-10-12-25(13-11-24)20(22-9-8-18-3-2-14-29-18)23-15-17-4-6-19(7-5-17)30(21,27)28;/h2-7,14H,8-13,15H2,1H3,(H,22,23)(H2,21,27,28);1H.

What are the key properties of 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?

4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 561.45 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-N-[2-(furan-2-yl)ethyl]-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110963572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).