1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H26ClFIN3O3S — CID 109444874

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCOc1ccccc1Cl.I
InChIInChI=1S/C20H25ClFN3O3S.HI/c1-3-23-20(24-10-11-28-19-7-5-4-6-18(19)21)25-13-16-12-17(22)9-8-15(16)14-29(2,26)27;/h4-9,12H,3,10-11,13-14H2,1-2H3,(H2,23,24,25);1H
InChIKeySHZBIPHHUDSOKK-UHFFFAOYSA-N
MW569.87 g/mol
LogP3.78
Rot. Bonds9

About 1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109444874) has the molecular formula C20H26ClFIN3O3S and a molecular weight of 569.87 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109444874
Molecular FormulaC20H26ClFIN3O3S
Molecular Weight569.87 g/mol
Exact Mass569.04
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCOc1ccccc1Cl.I
InChIInChI=1S/C20H25ClFN3O3S.HI/c1-3-23-20(24-10-11-28-19-7-5-4-6-18(19)21)25-13-16-12-17(22)9-8-15(16)14-29(2,26)27;/h4-9,12H,3,10-11,13-14H2,1-2H3,(H2,23,24,25);1H
InChIKeySHZBIPHHUDSOKK-UHFFFAOYSA-N
XLogP3.78
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.87
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109445846
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 109445269
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445552
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-phenylmethoxybutyl)guanidine
CID 109445859
1-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446034
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine
CID 109445837
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445262
N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109445821

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109444874) is 1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCCOc1ccccc1Cl.I.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SHZBIPHHUDSOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O3S.HI/c1-3-23-20(24-10-11-28-19-7-5-4-6-18(19)21)25-13-16-12-17(22)9-8-15(16)14-29(2,26)27;/h4-9,12H,3,10-11,13-14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 569.87 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109444874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).