1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

C19H31FN4O3S — CID 111831276

IUPAC1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1ccccc1F
InChIInChI=1S/C19H31FN4O3S/c1-2-21-19(22-11-10-16-7-3-4-9-18(16)20)23-12-14-28(25,26)24-15-17-8-5-6-13-27-17/h3-4,7,9,17,24H,2,5-6,8,10-15H2,1H3,(H2,21,22,23)
InChIKeyWCACGHBZWJFUHP-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.41
Rot. Bonds10

About 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (PubChem CID 111831276) has the molecular formula C19H31FN4O3S and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
PubChem CID111831276
Molecular FormulaC19H31FN4O3S
Molecular Weight414.55 g/mol
Exact Mass414.21
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1ccccc1F
InChIInChI=1S/C19H31FN4O3S/c1-2-21-19(22-11-10-16-7-3-4-9-18(16)20)23-12-14-28(25,26)24-15-17-8-5-6-13-27-17/h3-4,7,9,17,24H,2,5-6,8,10-15H2,1H3,(H2,21,22,23)
InChIKeyWCACGHBZWJFUHP-UHFFFAOYSA-N
XLogP1.41
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(furan-2-yl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831077
1,3-diethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111117769
1-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830987
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828039
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831844
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111831653
1-ethyl-2-(3-indol-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830786
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137002
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111875668
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111831480
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111339978

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine (CID 111831276) is 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is CCN/C(=N\CCS(=O)(=O)NCC1CCCCO1)NCCc1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
The InChIKey is WCACGHBZWJFUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O3S/c1-2-21-19(22-11-10-16-7-3-4-9-18(16)20)23-12-14-28(25,26)24-15-17-8-5-6-13-27-17/h3-4,7,9,17,24H,2,5-6,8,10-15H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine?
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine has a molecular weight of 414.55 g/mol, XLogP of 1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine is sourced from PubChem (CID 111831276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).