1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide

C21H35IN4O4S — CID 111786516

About 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111786516) has the molecular formula C21H35IN4O4S and a molecular weight of 566.51 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111786516
• Molecular Formula: C21H35IN4O4S
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.14
• IUPAC Name: 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1cc2c(cc1CN/C(=N/C)NCCS(=O)(=O)NCC1CCC1)OC(C)C2.I
• InChI: InChI=1S/C21H34N4O4S.HI/c1-4-28-19-11-17-10-15(2)29-20(17)12-18(19)14-24-21(22-3)23-8-9-30(26,27)25-13-16-6-5-7-16;/h11-12,15-16,25H,4-10,13-14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: PSSHPTUCMUCZSR-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 101.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	3
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-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide (CID 111786516) is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide is CCOc1cc2c(cc1CN/C(=N/C)NCCS(=O)(=O)NCC1CCC1)OC(C)C2.I.

What is the InChIKey of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

The InChIKey is PSSHPTUCMUCZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4S.HI/c1-4-28-19-11-17-10-15(2)29-20(17)12-18(19)14-24-21(22-3)23-8-9-30(26,27)25-13-16-6-5-7-16;/h11-12,15-16,25H,4-10,13-14H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide?

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 566.51 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111786516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).