1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide

C18H32FIN4O3S — CID 111240492

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

1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111240492) has the molecular formula C18H32FIN4O3S and a molecular weight of 530.45 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111240492
• Molecular Formula: C18H32FIN4O3S
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.12
• IUPAC Name: 1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCCCOCCCN/C(=N\C)NCCS(=O)(=O)Nc1ccc(C)c(F)c1.I
• InChI: InChI=1S/C18H31FN4O3S.HI/c1-4-5-11-26-12-6-9-21-18(20-3)22-10-13-27(24,25)23-16-8-7-15(2)17(19)14-16;/h7-8,14,23H,4-6,9-13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: DNEGYKPKKRGUCX-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	2.87
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-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide (CID 111240492) is 1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide.

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

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

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

The InChIKey is DNEGYKPKKRGUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN4O3S.HI/c1-4-5-11-26-12-6-9-21-18(20-3)22-10-13-27(24,25)23-16-8-7-15(2)17(19)14-16;/h7-8,14,23H,4-6,9-13H2,1-3H3,(H2,20,21,22);1H.

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

1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 2.87, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111240492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).