1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide

C16H28FIN4O3S — CID 110974384

About 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide

1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110974384) has the molecular formula C16H28FIN4O3S and a molecular weight of 502.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
• PubChem CID: 110974384
• Molecular Formula: C16H28FIN4O3S
• Molecular Weight: 502.39 g/mol
• Exact Mass: 502.09
• IUPAC Name: 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOC)NCCS(=O)(=O)Nc1ccc(C)c(F)c1.I
• InChI: InChI=1S/C16H27FN4O3S.HI/c1-4-18-16(19-8-5-10-24-3)20-9-11-25(22,23)21-14-7-6-13(2)15(17)12-14;/h6-7,12,21H,4-5,8-11H2,1-3H3,(H2,18,19,20);1H
• InChIKey: VBKWZYYAQIVEPG-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide (CID 110974384) is 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CCCOC)NCCS(=O)(=O)Nc1ccc(C)c(F)c1.I.

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

The InChIKey is VBKWZYYAQIVEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O3S.HI/c1-4-18-16(19-8-5-10-24-3)20-9-11-25(22,23)21-14-7-6-13(2)15(17)12-14;/h6-7,12,21H,4-5,8-11H2,1-3H3,(H2,18,19,20);1H.

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

1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide has a molecular weight of 502.39 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110974384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).