1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide

C19H31FIN3O3S — CID 109445916

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide (PubChem CID 109445916) has the molecular formula C19H31FIN3O3S and a molecular weight of 527.44 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide
• PubChem CID: 109445916
• Molecular Formula: C19H31FIN3O3S
• Molecular Weight: 527.44 g/mol
• Exact Mass: 527.11
• IUPAC Name: 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cc(F)ccc1CS(C)(=O)=O)NC1CC(C)(OC)C1(C)C.I
• InChI: InChI=1S/C19H30FN3O3S.HI/c1-18(2)16(10-19(18,3)26-5)23-17(21-4)22-11-14-9-15(20)8-7-13(14)12-27(6,24)25;/h7-9,16H,10-12H2,1-6H3,(H2,21,22,23);1H
• InChIKey: NASBPRWVSFYZRO-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide (CID 109445916) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1cc(F)ccc1CS(C)(=O)=O)NC1CC(C)(OC)C1(C)C.I.

What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide?

The InChIKey is NASBPRWVSFYZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3S.HI/c1-18(2)16(10-19(18,3)26-5)23-17(21-4)22-11-14-9-15(20)8-7-13(14)12-27(6,24)25;/h7-9,16H,10-12H2,1-6H3,(H2,21,22,23);1H.

What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide?

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide has a molecular weight of 527.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109445916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).