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

C19H25IN4O3S — CID 110059641

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

1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110059641) has the molecular formula C19H25IN4O3S and a molecular weight of 516.41 g/mol. Its IUPAC name is 1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 110059641
• Molecular Formula: C19H25IN4O3S
• Molecular Weight: 516.41 g/mol
• Exact Mass: 516.07
• IUPAC Name: 1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• SMILES: I.NS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)NC2CC=CC2)cc1
• InChI: InChI=1S/C19H24N4O3S.HI/c20-27(24,25)18-9-7-15(8-10-18)14-22-19(23-16-4-1-2-5-16)21-12-11-17-6-3-13-26-17;/h1-3,6-10,13,16H,4-5,11-12,14H2,(H2,20,24,25)(H2,21,22,23);1H
• InChIKey: TUFSDLFFJDBUGE-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 109.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 110059641) is 1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is I.NS(=O)(=O)c1ccc(C/N=C(\NCCc2ccco2)NC2CC=CC2)cc1.

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

The InChIKey is TUFSDLFFJDBUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.HI/c20-27(24,25)18-9-7-15(8-10-18)14-22-19(23-16-4-1-2-5-16)21-12-11-17-6-3-13-26-17;/h1-3,6-10,13,16H,4-5,11-12,14H2,(H2,20,24,25)(H2,21,22,23);1H.

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

1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 516.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110059641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).