1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H32FIN4O2S — CID 111846950

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111846950) has the molecular formula C22H32FIN4O2S and a molecular weight of 562.49 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111846950
• Molecular Formula: C22H32FIN4O2S
• Molecular Weight: 562.49 g/mol
• Exact Mass: 562.13
• IUPAC Name: 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1.I
• InChI: InChI=1S/C22H31FN4O2S.HI/c1-5-24-22(26-14-20-7-6-17(4)21(23)12-20)25-13-18-8-10-19(11-9-18)15-30(28,29)27-16(2)3;/h6-12,16,27H,5,13-15H2,1-4H3,(H2,24,25,26);1H
• InChIKey: WEVMTPCHFAGINV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.49
LogP ≤ 5	3.84
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-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111846950) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccc(CS(=O)(=O)NC(C)C)cc1.I.

What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is WEVMTPCHFAGINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2S.HI/c1-5-24-22(26-14-20-7-6-17(4)21(23)12-20)25-13-18-8-10-19(11-9-18)15-30(28,29)27-16(2)3;/h6-12,16,27H,5,13-15H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 562.49 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111846950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).