1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine

C18H24FN3O4S — CID 109445303

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(O)c1ccco1
InChIInChI=1S/C18H24FN3O4S/c1-3-20-18(22-11-16(23)17-5-4-8-26-17)21-10-14-9-15(19)7-6-13(14)12-27(2,24)25/h4-9,16,23H,3,10-12H2,1-2H3,(H2,20,21,22)
InChIKeyTZVGTLCORAGZLV-UHFFFAOYSA-N
MW397.47 g/mol
LogP1.75
Rot. Bonds8

About 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine (PubChem CID 109445303) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
PubChem CID109445303
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(O)c1ccco1
InChIInChI=1S/C18H24FN3O4S/c1-3-20-18(22-11-16(23)17-5-4-8-26-17)21-10-14-9-15(19)7-6-13(14)12-27(2,24)25/h4-9,16,23H,3,10-12H2,1-2H3,(H2,20,21,22)
InChIKeyTZVGTLCORAGZLV-UHFFFAOYSA-N
XLogP1.75
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
CID 109445479
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine
CID 109445837
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-(2-methoxyphenyl)ethyl]guanidine
CID 109445269
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 109444604
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937529
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111997939
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109445865
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445262
1-(4-ethoxybutyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446391
3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide
CID 109446038
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109446317

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine (CID 109445303) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(O)c1ccco1.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
The InChIKey is TZVGTLCORAGZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O4S/c1-3-20-18(22-11-16(23)17-5-4-8-26-17)21-10-14-9-15(19)7-6-13(14)12-27(2,24)25/h4-9,16,23H,3,10-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine has a molecular weight of 397.47 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 109445303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).