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

C20H28FIN4O2S — CID 111230966

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

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111230966) has the molecular formula C20H28FIN4O2S and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111230966
• Molecular Formula: C20H28FIN4O2S
• Molecular Weight: 534.44 g/mol
• Exact Mass: 534.10
• IUPAC Name: 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)cc1)NCCNS(=O)(=O)c1cc(C)ccc1C.I
• InChI: InChI=1S/C20H27FN4O2S.HI/c1-4-22-20(24-14-17-7-9-18(21)10-8-17)23-11-12-25-28(26,27)19-13-15(2)5-6-16(19)3;/h5-10,13,25H,4,11-12,14H2,1-3H3,(H2,22,23,24);1H
• InChIKey: PYIILYAJIQKJMG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	3.09
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-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (CID 111230966) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCCNS(=O)(=O)c1cc(C)ccc1C.I.

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

The InChIKey is PYIILYAJIQKJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S.HI/c1-4-22-20(24-14-17-7-9-18(21)10-8-17)23-11-12-25-28(26,27)19-13-15(2)5-6-16(19)3;/h5-10,13,25H,4,11-12,14H2,1-3H3,(H2,22,23,24);1H.

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

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111230966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).