1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C20H28FIN4O2S — CID 111361894

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111361894) has the molecular formula C20H28FIN4O2S and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111361894
• Molecular Formula: C20H28FIN4O2S
• Molecular Weight: 534.44 g/mol
• Exact Mass: 534.10
• IUPAC Name: 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)NCCc1ccccc1F.I
• InChI: InChI=1S/C20H27FN4O2S.HI/c1-3-22-20(23-13-12-17-6-4-5-7-19(17)21)24-14-15-25-28(26,27)18-10-8-16(2)9-11-18;/h4-11,25H,3,12-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: OUDIFWAYNVEBCG-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111361894) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1ccc(C)cc1)NCCc1ccccc1F.I.

What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The InChIKey is OUDIFWAYNVEBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S.HI/c1-3-22-20(23-13-12-17-6-4-5-7-19(17)21)24-14-15-25-28(26,27)18-10-8-16(2)9-11-18;/h4-11,25H,3,12-15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111361894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).