1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide

C19H26IN7O3S — CID 110051071

About 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110051071) has the molecular formula C19H26IN7O3S and a molecular weight of 559.43 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 110051071
• Molecular Formula: C19H26IN7O3S
• Molecular Weight: 559.43 g/mol
• Exact Mass: 559.09
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: I.NS(=O)(=O)c1ccc(C/N=C(\NCCCn2ccnn2)NCCc2ccco2)cc1
• InChI: InChI=1S/C19H25N7O3S.HI/c20-30(27,28)18-6-4-16(5-7-18)15-23-19(22-10-8-17-3-1-14-29-17)21-9-2-12-26-13-11-24-25-26;/h1,3-7,11,13-14H,2,8-10,12,15H2,(H2,20,27,28)(H2,21,22,23);1H
• InChIKey: XDVBRMKDIGNLKV-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 140.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.43
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide (CID 110051071) is 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide is I.NS(=O)(=O)c1ccc(C/N=C(\NCCCn2ccnn2)NCCc2ccco2)cc1.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is XDVBRMKDIGNLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S.HI/c20-30(27,28)18-6-4-16(5-7-18)15-23-19(22-10-8-17-3-1-14-29-17)21-9-2-12-26-13-11-24-25-26;/h1,3-7,11,13-14H,2,8-10,12,15H2,(H2,20,27,28)(H2,21,22,23);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 559.43 g/mol, XLogP of 1.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]-3-[3-(triazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110051071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).