1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide

C19H25F2IN4O2S — CID 111902050

About 1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111902050) has the molecular formula C19H25F2IN4O2S and a molecular weight of 538.40 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111902050
• Molecular Formula: C19H25F2IN4O2S
• Molecular Weight: 538.40 g/mol
• Exact Mass: 538.07
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCc1cc(F)ccc1F.I
• InChI: InChI=1S/C19H24F2N4O2S.HI/c1-13-4-5-14(2)18(10-13)28(26,27)25-9-8-23-19(22-3)24-12-15-11-16(20)6-7-17(15)21;/h4-7,10-11,25H,8-9,12H2,1-3H3,(H2,22,23,24);1H
• InChIKey: HCHFFMMADVOUFN-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 82.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.40
LogP ≤ 5	2.84
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-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide (CID 111902050) is 1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1cc(C)ccc1C)NCc1cc(F)ccc1F.I.

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

The InChIKey is HCHFFMMADVOUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O2S.HI/c1-13-4-5-14(2)18(10-13)28(26,27)25-9-8-23-19(22-3)24-12-15-11-16(20)6-7-17(15)21;/h4-7,10-11,25H,8-9,12H2,1-3H3,(H2,22,23,24);1H.

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

1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 538.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-3-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111902050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).