1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

C21H30FIN4O3S — CID 111578317

About 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111578317) has the molecular formula C21H30FIN4O3S and a molecular weight of 564.47 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111578317
• Molecular Formula: C21H30FIN4O3S
• Molecular Weight: 564.47 g/mol
• Exact Mass: 564.11
• IUPAC Name: 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C21H29FN4O3S.HI/c1-23-21(24-11-15-30(27,28)20-10-4-3-8-17(20)22)25-16-18(19-9-7-14-29-19)26-12-5-2-6-13-26;/h3-4,7-10,14,18H,2,5-6,11-13,15-16H2,1H3,(H2,23,24,25);1H
• InChIKey: NNLUKBVMKVNPHU-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
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-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111578317) is 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is NNLUKBVMKVNPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3S.HI/c1-23-21(24-11-15-30(27,28)20-10-4-3-8-17(20)22)25-16-18(19-9-7-14-29-19)26-12-5-2-6-13-26;/h3-4,7-10,14,18H,2,5-6,11-13,15-16H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 564.47 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111578317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).