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

C21H32IN5O3S — CID 111007588

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

1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111007588) has the molecular formula C21H32IN5O3S and a molecular weight of 561.49 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111007588
• Molecular Formula: C21H32IN5O3S
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.13
• IUPAC Name: 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCC(c1ccco1)N1CCCC1.I
• InChI: InChI=1S/C21H31N5O3S.HI/c1-22-21(23-11-15-30(27,28)25-16-18-8-3-2-4-9-18)24-17-19(20-10-7-14-29-20)26-12-5-6-13-26;/h2-4,7-10,14,19,25H,5-6,11-13,15-17H2,1H3,(H2,22,23,24);1H
• InChIKey: CDGZZLAQWSSGPB-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 98.97 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	561.49
LogP ≤ 5	2.32
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-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111007588) is 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)NCc1ccccc1)NCC(c1ccco1)N1CCCC1.I.

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

The InChIKey is CDGZZLAQWSSGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S.HI/c1-22-21(23-11-15-30(27,28)25-16-18-8-3-2-4-9-18)24-17-19(20-10-7-14-29-20)26-12-5-6-13-26;/h2-4,7-10,14,19,25H,5-6,11-13,15-17H2,1H3,(H2,22,23,24);1H.

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

1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 561.49 g/mol, XLogP of 2.32, 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-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111007588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).