1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C19H32ClIN4O4S — CID 111642765

About 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111642765) has the molecular formula C19H32ClIN4O4S and a molecular weight of 574.91 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111642765
• Molecular Formula: C19H32ClIN4O4S
• Molecular Weight: 574.91 g/mol
• Exact Mass: 574.09
• IUPAC Name: 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOCC1)NCCNS(=O)(=O)c1cccc(Cl)c1.I
• InChI: InChI=1S/C19H31ClN4O4S.HI/c1-21-19(22-8-3-11-28-15-16-6-12-27-13-7-16)23-9-10-24-29(25,26)18-5-2-4-17(20)14-18;/h2,4-5,14,16,24H,3,6-13,15H2,1H3,(H2,21,22,23);1H
• InChIKey: OHXCHYSZAIUOFA-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 101.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.91
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111642765) is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCCNS(=O)(=O)c1cccc(Cl)c1.I.

What is the InChIKey of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is OHXCHYSZAIUOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O4S.HI/c1-21-19(22-8-3-11-28-15-16-6-12-27-13-7-16)23-9-10-24-29(25,26)18-5-2-4-17(20)14-18;/h2,4-5,14,16,24H,3,6-13,15H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 574.91 g/mol, XLogP of 2.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111642765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).