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

C21H32IN5O2S2 — CID 111011678

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

1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111011678) has the molecular formula C21H32IN5O2S2 and a molecular weight of 577.56 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111011678
• Molecular Formula: C21H32IN5O2S2
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.10
• IUPAC Name: 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCC(c1cccs1)N1CCCC1.I
• InChI: InChI=1S/C21H31N5O2S2.HI/c1-3-23-21(24-15-17-8-6-9-18(14-17)30(27,28)22-2)25-16-19(20-10-7-13-29-20)26-11-4-5-12-26;/h6-10,13-14,19,22H,3-5,11-12,15-16H2,1-2H3,(H2,23,24,25);1H
• InChIKey: SPHIDZBRCCGSQZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 85.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	3.17
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-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111011678) is 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCC(c1cccs1)N1CCCC1.I.

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

The InChIKey is SPHIDZBRCCGSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S2.HI/c1-3-23-21(24-15-17-8-6-9-18(14-17)30(27,28)22-2)25-16-19(20-10-7-13-29-20)26-11-4-5-12-26;/h6-10,13-14,19,22H,3-5,11-12,15-16H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111011678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).