1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H24F3IN4O2S — CID 109473154

About 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473154) has the molecular formula C15H24F3IN4O2S and a molecular weight of 508.35 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• PubChem CID: 109473154
• Molecular Formula: C15H24F3IN4O2S
• Molecular Weight: 508.35 g/mol
• Exact Mass: 508.06
• IUPAC Name: 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(F)(F)F)NCCNS(=O)(=O)c1ccc(C)cc1.I
• InChI: InChI=1S/C15H23F3N4O2S.HI/c1-3-19-14(20-9-8-15(16,17)18)21-10-11-22-25(23,24)13-6-4-12(2)5-7-13;/h4-7,22H,3,8-11H2,1-2H3,(H2,19,20,21);1H
• InChIKey: GLDAGIQCMZPXMU-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.35
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473154) is 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCNS(=O)(=O)c1ccc(C)cc1.I.

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

The InChIKey is GLDAGIQCMZPXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2S.HI/c1-3-19-14(20-9-8-15(16,17)18)21-10-11-22-25(23,24)13-6-4-12(2)5-7-13;/h4-7,22H,3,8-11H2,1-2H3,(H2,19,20,21);1H.

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

1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 508.35 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).