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

C19H27FIN5O2S — CID 111192811

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

1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111192811) has the molecular formula C19H27FIN5O2S and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111192811
• Molecular Formula: C19H27FIN5O2S
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.09
• IUPAC Name: 1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCS(=O)(=O)Nc1ccc(C)c(F)c1)NCCc1ccccn1.I
• InChI: InChI=1S/C19H26FN5O2S.HI/c1-3-21-19(23-11-9-16-6-4-5-10-22-16)24-12-13-28(26,27)25-17-8-7-15(2)18(20)14-17;/h4-8,10,14,25H,3,9,11-13H2,1-2H3,(H2,21,23,24);1H
• InChIKey: MESXCEBIQBEDCF-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 95.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	2.69
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111192811) is 1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)Nc1ccc(C)c(F)c1)NCCc1ccccn1.I.

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

The InChIKey is MESXCEBIQBEDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O2S.HI/c1-3-21-19(23-11-9-16-6-4-5-10-22-16)24-12-13-28(26,27)25-17-8-7-15(2)18(20)14-17;/h4-8,10,14,25H,3,9,11-13H2,1-2H3,(H2,21,23,24);1H.

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

1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111192811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).