1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

C18H26IN3O4S — CID 111672941

About 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (PubChem CID 111672941) has the molecular formula C18H26IN3O4S and a molecular weight of 507.39 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• PubChem CID: 111672941
• Molecular Formula: C18H26IN3O4S
• Molecular Weight: 507.39 g/mol
• Exact Mass: 507.07
• IUPAC Name: 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccco1)NCCS(=O)(=O)c1ccccc1.I
• InChI: InChI=1S/C18H25N3O4S.HI/c1-3-19-17(21-14-18(2,22)16-10-7-12-25-16)20-11-13-26(23,24)15-8-5-4-6-9-15;/h4-10,12,22H,3,11,13-14H2,1-2H3,(H2,19,20,21);1H
• InChIKey: XBBOMMZXVYXDDX-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 103.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	2.13
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-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide (CID 111672941) is 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCS(=O)(=O)c1ccccc1.I.

What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

The InChIKey is XBBOMMZXVYXDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S.HI/c1-3-19-17(21-14-18(2,22)16-10-7-12-25-16)20-11-13-26(23,24)15-8-5-4-6-9-15;/h4-10,12,22H,3,11,13-14H2,1-2H3,(H2,19,20,21);1H.

What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide?

1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide has a molecular weight of 507.39 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide is sourced from PubChem (CID 111672941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).