1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine

C13H20FN3O2S — CID 111179326

IUPAC1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine
SMILESCCNC(=NCCS(=O)(=O)c1ccccc1F)NCC
InChIInChI=1S/C13H20FN3O2S/c1-3-15-13(16-4-2)17-9-10-20(18,19)12-8-6-5-7-11(12)14/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyRSIKXAHFJIRJMM-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.17
Rot. Bonds6

About 1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine

1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine (PubChem CID 111179326) has the molecular formula C13H20FN3O2S and a molecular weight of 301.39 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine
PubChem CID111179326
Molecular FormulaC13H20FN3O2S
Molecular Weight301.39 g/mol
Exact Mass301.13
IUPAC Name1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine
SMILESCCNC(=NCCS(=O)(=O)c1ccccc1F)NCC
InChIInChI=1S/C13H20FN3O2S/c1-3-15-13(16-4-2)17-9-10-20(18,19)12-8-6-5-7-11(12)14/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyRSIKXAHFJIRJMM-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-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-propylguanidine;hydroiodide
CID 111578187
1-cyclohexyl-3-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 111578248
1-ethyl-2-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111578443
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578179
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine;hydroiodide
CID 109440314
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578483
N-ethyl-N'-[2-(2-fluorophenyl)sulfonylethyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109453735
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-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420051
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921983
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine
CID 111117605
2-[2-(4-bromophenyl)sulfonylethyl]-1,3-diethylguanidine;hydroiodide
CID 111117604

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine (CID 111179326) is 1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine is CCNC(=NCCS(=O)(=O)c1ccccc1F)NCC.
What is the InChIKey of 1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
The InChIKey is RSIKXAHFJIRJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2S/c1-3-15-13(16-4-2)17-9-10-20(18,19)12-8-6-5-7-11(12)14/h5-8H,3-4,9-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine 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 1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine is sourced from PubChem (CID 111179326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).