1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C22H32IN5O2S — CID 111325891

About 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111325891) has the molecular formula C22H32IN5O2S and a molecular weight of 557.50 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111325891
• Molecular Formula: C22H32IN5O2S
• Molecular Weight: 557.50 g/mol
• Exact Mass: 557.13
• IUPAC Name: 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(c1ccccc1)N1CCCC1.I
• InChI: InChI=1S/C22H31N5O2S.HI/c1-2-24-22(25-16-18-9-8-12-20(15-18)30(23,28)29)26-17-21(27-13-6-7-14-27)19-10-4-3-5-11-19;/h3-5,8-12,15,21H,2,6-7,13-14,16-17H2,1H3,(H2,23,28,29)(H2,24,25,26);1H
• InChIKey: DFENQHCNHQPLLX-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 99.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
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-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111325891) is 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCC(c1ccccc1)N1CCCC1.I.

What is the InChIKey of 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is DFENQHCNHQPLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S.HI/c1-2-24-22(25-16-18-9-8-12-20(15-18)30(23,28)29)26-17-21(27-13-6-7-14-27)19-10-4-3-5-11-19;/h3-5,8-12,15,21H,2,6-7,13-14,16-17H2,1H3,(H2,23,28,29)(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 557.50 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111325891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).