1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine

C13H20FN3O2S — CID 111578322

IUPAC1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCCS(=O)(=O)c1ccccc1F
InChIInChI=1S/C13H20FN3O2S/c1-3-8-16-13(15-2)17-9-10-20(18,19)12-7-5-4-6-11(12)14/h4-7H,3,8-10H2,1-2H3,(H2,15,16,17)
InChIKeyWYTDJNCFWGUUDJ-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.17
Rot. Bonds6

About 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine

1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine (PubChem CID 111578322) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine
PubChem CID111578322
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCCS(=O)(=O)c1ccccc1F
InChIInChI=1S/C13H20FN3O2S/c1-3-8-16-13(15-2)17-9-10-20(18,19)12-7-5-4-6-11(12)14/h4-7H,3,8-10H2,1-2H3,(H2,15,16,17)
InChIKeyWYTDJNCFWGUUDJ-UHFFFAOYSA-N
XLogP1.17
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.17
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

1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine
CID 111578162
1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111578161
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-propylguanidine;hydroiodide
CID 111578187
4-[[[N-[2-(2-fluorophenyl)sulfonylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111578366
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111578418
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111578472
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111578370
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111578460
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111578272
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111578206
1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111179326
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578179

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine (CID 111578322) is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCCS(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine?
The InChIKey is WYTDJNCFWGUUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-3-8-16-13(15-2)17-9-10-20(18,19)12-7-5-4-6-11(12)14/h4-7H,3,8-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine?
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine has a molecular weight of 301.39 g/mol, XLogP of 1.17, 6 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-methyl-3-propylguanidine is sourced from PubChem (CID 111578322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).