1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

C22H34IN5O3S — CID 111304834

About 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111304834) has the molecular formula C22H34IN5O3S and a molecular weight of 575.52 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111304834
• Molecular Formula: C22H34IN5O3S
• Molecular Weight: 575.52 g/mol
• Exact Mass: 575.14
• IUPAC Name: 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C22H33N5O3S.HI/c1-23-22(24-12-16-31(28,29)26-17-19-9-4-2-5-10-19)25-18-20(21-11-8-15-30-21)27-13-6-3-7-14-27;/h2,4-5,8-11,15,20,26H,3,6-7,12-14,16-18H2,1H3,(H2,23,24,25);1H
• InChIKey: NSLVLJMPTVRWQS-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 98.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	2.71
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-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111304834) is 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is NSLVLJMPTVRWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S.HI/c1-23-22(24-12-16-31(28,29)26-17-19-9-4-2-5-10-19)25-18-20(21-11-8-15-30-21)27-13-6-3-7-14-27;/h2,4-5,8-11,15,20,26H,3,6-7,12-14,16-18H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 575.52 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111304834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).