1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C19H25FIN5O4S — CID 111854223

About 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111854223) has the molecular formula C19H25FIN5O4S and a molecular weight of 565.41 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 111854223
• Molecular Formula: C19H25FIN5O4S
• Molecular Weight: 565.41 g/mol
• Exact Mass: 565.07
• IUPAC Name: 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)c(C)c1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.I
• InChI: InChI=1S/C19H24FN5O4S.HI/c1-3-21-19(23-13-15-7-8-18(20)14(2)11-15)22-9-10-24-30(28,29)17-6-4-5-16(12-17)25(26)27;/h4-8,11-12,24H,3,9-10,13H2,1-2H3,(H2,21,22,23);1H
• InChIKey: DFTRIEGPBZEJQB-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.41
LogP ≤ 5	2.69
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111854223) is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.I.

What is the InChIKey of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The InChIKey is DFTRIEGPBZEJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O4S.HI/c1-3-21-19(23-13-15-7-8-18(20)14(2)11-15)22-9-10-24-30(28,29)17-6-4-5-16(12-17)25(26)27;/h4-8,11-12,24H,3,9-10,13H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 565.41 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111854223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).