1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C22H28IN5O3S — CID 111590728

About 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111590728) has the molecular formula C22H28IN5O3S and a molecular weight of 569.47 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111590728
• Molecular Formula: C22H28IN5O3S
• Molecular Weight: 569.47 g/mol
• Exact Mass: 569.10
• IUPAC Name: 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C22H27N5O3S.HI/c1-4-23-22(24-13-18-7-5-6-8-20(18)27-31(3,28)29)25-14-19-15-30-21(26-19)17-11-9-16(2)10-12-17;/h5-12,15,27H,4,13-14H2,1-3H3,(H2,23,24,25);1H
• InChIKey: QWSIQOHXLXMSOA-UHFFFAOYSA-N
• XLogP: 3.89
• 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	3.89
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-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111590728) is 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCc1coc(-c2ccc(C)cc2)n1.I.

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

The InChIKey is QWSIQOHXLXMSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S.HI/c1-4-23-22(24-13-18-7-5-6-8-20(18)27-31(3,28)29)25-14-19-15-30-21(26-19)17-11-9-16(2)10-12-17;/h5-12,15,27H,4,13-14H2,1-3H3,(H2,23,24,25);1H.

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

1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 569.47 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111590728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).