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

C22H27IN4O4S — CID 111218176

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

1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111218176) has the molecular formula C22H27IN4O4S and a molecular weight of 570.45 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111218176
• Molecular Formula: C22H27IN4O4S
• Molecular Weight: 570.45 g/mol
• Exact Mass: 570.08
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
• SMILES: COc1ccccc1CN/C(=N/Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccco1.I
• InChI: InChI=1S/C22H26N4O4S.HI/c1-29-21-7-3-2-5-18(21)16-26-22(24-13-12-19-6-4-14-30-19)25-15-17-8-10-20(11-9-17)31(23,27)28;/h2-11,14H,12-13,15-16H2,1H3,(H2,23,27,28)(H2,24,25,26);1H
• InChIKey: XBRNWPAKTYUYEI-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 118.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.45
LogP ≤ 5	3.03
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-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111218176) is 1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is COc1ccccc1CN/C(=N/Cc1ccc(S(N)(=O)=O)cc1)NCCc1ccco1.I.

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

The InChIKey is XBRNWPAKTYUYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S.HI/c1-29-21-7-3-2-5-18(21)16-26-22(24-13-12-19-6-4-14-30-19)25-15-17-8-10-20(11-9-17)31(23,27)28;/h2-11,14H,12-13,15-16H2,1H3,(H2,23,27,28)(H2,24,25,26);1H.

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

1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 570.45 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111218176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).