1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C22H30FIN4O3S — CID 111846542

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111846542) has the molecular formula C22H30FIN4O3S and a molecular weight of 576.48 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111846542
• Molecular Formula: C22H30FIN4O3S
• Molecular Weight: 576.48 g/mol
• Exact Mass: 576.11
• IUPAC Name: 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCc1ccc(C)c(F)c1.I
• InChI: InChI=1S/C22H29FN4O3S.HI/c1-16-5-6-18(12-21(16)23)14-26-22(24-2)25-13-17-7-9-20(10-8-17)31(28,29)27-15-19-4-3-11-30-19;/h5-10,12,19,27H,3-4,11,13-15H2,1-2H3,(H2,24,25,26);1H
• InChIKey: XRIJULZBVSLQCX-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	3.07
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-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111846542) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCc1ccc(C)c(F)c1.I.

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

The InChIKey is XRIJULZBVSLQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3S.HI/c1-16-5-6-18(12-21(16)23)14-26-22(24-2)25-13-17-7-9-20(10-8-17)31(28,29)27-15-19-4-3-11-30-19;/h5-10,12,19,27H,3-4,11,13-15H2,1-2H3,(H2,24,25,26);1H.

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

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 576.48 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111846542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).