1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C19H30IN5O3S — CID 111675225

About 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111675225) has the molecular formula C19H30IN5O3S and a molecular weight of 535.45 g/mol. Its IUPAC name is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111675225
• Molecular Formula: C19H30IN5O3S
• Molecular Weight: 535.45 g/mol
• Exact Mass: 535.11
• IUPAC Name: 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: CCC(CC)c1cc(CN/C(=N\C)NCCNS(=O)(=O)c2ccccc2)on1.I
• InChI: InChI=1S/C19H29N5O3S.HI/c1-4-15(5-2)18-13-16(27-24-18)14-22-19(20-3)21-11-12-23-28(25,26)17-9-7-6-8-10-17;/h6-10,13,15,23H,4-5,11-12,14H2,1-3H3,(H2,20,21,22);1H
• InChIKey: HLOQEJSQJHDVJS-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.45
LogP ≤ 5	2.84
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-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111675225) is 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCC(CC)c1cc(CN/C(=N\C)NCCNS(=O)(=O)c2ccccc2)on1.I.

What is the InChIKey of 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is HLOQEJSQJHDVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S.HI/c1-4-15(5-2)18-13-16(27-24-18)14-22-19(20-3)21-11-12-23-28(25,26)17-9-7-6-8-10-17;/h6-10,13,15,23H,4-5,11-12,14H2,1-3H3,(H2,20,21,22);1H.

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

1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 535.45 g/mol, XLogP of 2.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(benzenesulfonamido)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111675225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).