1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C22H27FIN5O2S — CID 109445432

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109445432) has the molecular formula C22H27FIN5O2S and a molecular weight of 571.46 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109445432
• Molecular Formula: C22H27FIN5O2S
• Molecular Weight: 571.46 g/mol
• Exact Mass: 571.09
• IUPAC Name: 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(Cn2ccnc2)cc1)NCc1cc(F)ccc1CS(C)(=O)=O.I
• InChI: InChI=1S/C22H26FN5O2S.HI/c1-24-22(27-13-20-11-21(23)8-7-19(20)15-31(2,29)30)26-12-17-3-5-18(6-4-17)14-28-10-9-25-16-28;/h3-11,16H,12-15H2,1-2H3,(H2,24,26,27);1H
• InChIKey: OBSQDCOFMVGYTP-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109445432) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Cn2ccnc2)cc1)NCc1cc(F)ccc1CS(C)(=O)=O.I.

What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is OBSQDCOFMVGYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S.HI/c1-24-22(27-13-20-11-21(23)8-7-19(20)15-31(2,29)30)26-12-17-3-5-18(6-4-17)14-28-10-9-25-16-28;/h3-11,16H,12-15H2,1-2H3,(H2,24,26,27);1H.

What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 571.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109445432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).