1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C22H28IN5O3S — CID 111552483

About 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111552483) has the molecular formula C22H28IN5O3S and a molecular weight of 569.47 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111552483
• Molecular Formula: C22H28IN5O3S
• Molecular Weight: 569.47 g/mol
• Exact Mass: 569.10
• IUPAC Name: 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCc1coc(-c2ccccc2)n1.I
• InChI: InChI=1S/C22H27N5O3S.HI/c1-16-9-10-17(2)20(13-16)31(28,29)26-12-11-24-22(23-3)25-14-19-15-30-21(27-19)18-7-5-4-6-8-18;/h4-10,13,15,26H,11-12,14H2,1-3H3,(H2,23,24,25);1H
• InChIKey: MVHYCNGLAKAHAG-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.47
LogP ≤ 5	3.22
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-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111552483) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCc1coc(-c2ccccc2)n1.I.

What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is MVHYCNGLAKAHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S.HI/c1-16-9-10-17(2)20(13-16)31(28,29)26-12-11-24-22(23-3)25-14-19-15-30-21(27-19)18-7-5-4-6-8-18;/h4-10,13,15,26H,11-12,14H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 569.47 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111552483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).