1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine

C19H23F2N3O2S — CID 111578179

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCS(=O)(=O)c1ccccc1F
InChIInChI=1S/C19H23F2N3O2S/c1-3-22-19(24-13-15-9-8-14(2)17(21)12-15)23-10-11-27(25,26)18-7-5-4-6-16(18)20/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyREEJSBQYMHDKID-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.80
Rot. Bonds7

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine (PubChem CID 111578179) has the molecular formula C19H23F2N3O2S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
PubChem CID111578179
Molecular FormulaC19H23F2N3O2S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCS(=O)(=O)c1ccccc1F
InChIInChI=1S/C19H23F2N3O2S/c1-3-22-19(24-13-15-9-8-14(2)17(21)12-15)23-10-11-27(25,26)18-7-5-4-6-16(18)20/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyREEJSBQYMHDKID-UHFFFAOYSA-N
XLogP2.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578483
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111578273
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-propylguanidine;hydroiodide
CID 111578187
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111847299
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846887
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111578228
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111853782
1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111179326
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine (CID 111578179) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCCS(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
The InChIKey is REEJSBQYMHDKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2S/c1-3-22-19(24-13-15-9-8-14(2)17(21)12-15)23-10-11-27(25,26)18-7-5-4-6-16(18)20/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine has a molecular weight of 395.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine is sourced from PubChem (CID 111578179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).