1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C22H32IN5O2S — CID 111583509

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111583509) has the molecular formula C22H32IN5O2S and a molecular weight of 557.50 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111583509
• Molecular Formula: C22H32IN5O2S
• Molecular Weight: 557.50 g/mol
• Exact Mass: 557.13
• IUPAC Name: 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCC1CCCN1Cc1ccccc1.I
• InChI: InChI=1S/C22H31N5O2S.HI/c1-24-22(25-14-13-18-9-11-21(12-10-18)30(23,28)29)26-16-20-8-5-15-27(20)17-19-6-3-2-4-7-19;/h2-4,6-7,9-12,20H,5,8,13-17H2,1H3,(H2,23,28,29)(H2,24,25,26);1H
• InChIKey: KZSGYNRYSUVRNF-UHFFFAOYSA-N
• XLogP: 2.32
• 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	2.32
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-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111583509) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(S(N)(=O)=O)cc1)NCC1CCCN1Cc1ccccc1.I.

What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is KZSGYNRYSUVRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S.HI/c1-24-22(25-14-13-18-9-11-21(12-10-18)30(23,28)29)26-16-20-8-5-15-27(20)17-19-6-3-2-4-7-19;/h2-4,6-7,9-12,20H,5,8,13-17H2,1H3,(H2,23,28,29)(H2,24,25,26);1H.

What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 557.50 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111583509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).