1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide

C17H29FIN3O2S — CID 111813043

IUPAC1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCS(=O)(=O)c1ccccc1F.I
InChIInChI=1S/C17H28FN3O2S.HI/c1-2-3-4-5-6-9-12-20-17(19)21-13-14-24(22,23)16-11-8-7-10-15(16)18;/h7-8,10-11H,2-6,9,12-14H2,1H3,(H3,19,20,21);1H
InChIKeyJPNNZHDRFDXVAG-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.48
Rot. Bonds11

About 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide

1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide (PubChem CID 111813043) has the molecular formula C17H29FIN3O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide
PubChem CID111813043
Molecular FormulaC17H29FIN3O2S
Molecular Weight485.41 g/mol
Exact Mass485.10
IUPAC Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCS(=O)(=O)c1ccccc1F.I
InChIInChI=1S/C17H28FN3O2S.HI/c1-2-3-4-5-6-9-12-20-17(19)21-13-14-24(22,23)16-11-8-7-10-15(16)18;/h7-8,10-11H,2-6,9,12-14H2,1H3,(H3,19,20,21);1H
InChIKeyJPNNZHDRFDXVAG-UHFFFAOYSA-N
XLogP3.48
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(benzenesulfonyl)ethyl]-2-hexylguanidine
CID 111065100
1-[2-(2-fluorophenyl)sulfonylethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111578354
2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide
CID 111075665
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-propylguanidine;hydroiodide
CID 111578187
1-[2-(benzylsulfamoyl)ethyl]-2-hexylguanidine;hydroiodide
CID 111062384
1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
CID 111060701
2-hexyl-1-(2-methylsulfonylethyl)guanidine
CID 111063406
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine
CID 111578322
1-[2-(benzenesulfonyl)ethyl]-2-propylguanidine
CID 111065086
2-[2-(2-fluorophenyl)sulfonylethyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111578359
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]-2-hydroxybenzamide
CID 111075603
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide (CID 111813043) is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide is CCCCCCCC/N=C(\N)NCCS(=O)(=O)c1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide?
The InChIKey is JPNNZHDRFDXVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2S.HI/c1-2-3-4-5-6-9-12-20-17(19)21-13-14-24(22,23)16-11-8-7-10-15(16)18;/h7-8,10-11H,2-6,9,12-14H2,1H3,(H3,19,20,21);1H.
What are the key properties of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide?
1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.48, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-octylguanidine;hydroiodide is sourced from PubChem (CID 111813043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).