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

C17H30FIN4O2S — CID 110977776

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

1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110977776) has the molecular formula C17H30FIN4O2S and a molecular weight of 500.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
• PubChem CID: 110977776
• Molecular Formula: C17H30FIN4O2S
• Molecular Weight: 500.42 g/mol
• Exact Mass: 500.11
• IUPAC Name: 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(C)C)NCCS(=O)(=O)Nc1ccc(C)c(F)c1.I
• InChI: InChI=1S/C17H29FN4O2S.HI/c1-5-19-17(20-9-8-13(2)3)21-10-11-25(23,24)22-15-7-6-14(4)16(18)12-15;/h6-7,12-13,22H,5,8-11H2,1-4H3,(H2,19,20,21);1H
• InChIKey: WLDNWVZYYXKXOL-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (CID 110977776) is 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\CCC(C)C)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-methylbutyl)guanidine;hydroiodide?

The InChIKey is WLDNWVZYYXKXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4O2S.HI/c1-5-19-17(20-9-8-13(2)3)21-10-11-25(23,24)22-15-7-6-14(4)16(18)12-15;/h6-7,12-13,22H,5,8-11H2,1-4H3,(H2,19,20,21);1H.

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

1-ethyl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 500.42 g/mol, XLogP of 3.10, 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-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110977776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).