1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C21H27F2IN4O2S — CID 111902212

About 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111902212) has the molecular formula C21H27F2IN4O2S and a molecular weight of 564.44 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111902212
• Molecular Formula: C21H27F2IN4O2S
• Molecular Weight: 564.44 g/mol
• Exact Mass: 564.09
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cc(F)ccc1F.I
• InChI: InChI=1S/C21H26F2N4O2S.HI/c1-2-24-21(26-15-17-13-18(22)7-10-20(17)23)25-14-16-5-8-19(9-6-16)30(28,29)27-11-3-4-12-27;/h5-10,13H,2-4,11-12,14-15H2,1H3,(H2,24,25,26);1H
• InChIKey: YHVFUBLYLZDCEV-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.44
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111902212) is 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cc(F)ccc1F.I.

What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is YHVFUBLYLZDCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2S.HI/c1-2-24-21(26-15-17-13-18(22)7-10-20(17)23)25-14-16-5-8-19(9-6-16)30(28,29)27-11-3-4-12-27;/h5-10,13H,2-4,11-12,14-15H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 564.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111902212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).