2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide

C20H33IN4O2S — CID 111208497

About 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide

2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide (PubChem CID 111208497) has the molecular formula C20H33IN4O2S and a molecular weight of 520.48 g/mol. Its IUPAC name is 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111208497
• Molecular Formula: C20H33IN4O2S
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CCS(=O)(=O)NCc1ccccc1)NCCC1=CCCCC1.I
• InChI: InChI=1S/C20H32N4O2S.HI/c1-2-21-20(22-14-13-18-9-5-3-6-10-18)23-15-16-27(25,26)24-17-19-11-7-4-8-12-19;/h4,7-9,11-12,24H,2-3,5-6,10,13-17H2,1H3,(H2,21,22,23);1H
• InChIKey: YQBRLKDQAJROLL-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide (CID 111208497) is 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CCS(=O)(=O)NCc1ccccc1)NCCC1=CCCCC1.I.

What is the InChIKey of 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide?

The InChIKey is YQBRLKDQAJROLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.HI/c1-2-21-20(22-14-13-18-9-5-3-6-10-18)23-15-16-27(25,26)24-17-19-11-7-4-8-12-19;/h4,7-9,11-12,24H,2-3,5-6,10,13-17H2,1H3,(H2,21,22,23);1H.

What are the key properties of 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide?

2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide has a molecular weight of 520.48 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111208497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).