1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

C19H29IN4O3S — CID 111356307

About 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111356307) has the molecular formula C19H29IN4O3S and a molecular weight of 520.44 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111356307
• Molecular Formula: C19H29IN4O3S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.10
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccco1)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I
• InChI: InChI=1S/C19H28N4O3S.HI/c1-15(2)23(4)27(24,25)18-9-7-16(8-10-18)14-22-19(20-3)21-12-11-17-6-5-13-26-17;/h5-10,13,15H,11-12,14H2,1-4H3,(H2,20,21,22);1H
• InChIKey: HNPQXIGCOWGTAF-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
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-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide (CID 111356307) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is HNPQXIGCOWGTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.HI/c1-15(2)23(4)27(24,25)18-9-7-16(8-10-18)14-22-19(20-3)21-12-11-17-6-5-13-26-17;/h5-10,13,15H,11-12,14H2,1-4H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 520.44 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111356307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).