1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine

C22H26FN5O2S — CID 109444615

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C22H26FN5O2S/c1-3-25-22(26-13-17-6-4-5-7-21(17)28-11-10-24-16-28)27-14-19-12-20(23)9-8-18(19)15-31(2,29)30/h4-12,16H,3,13-15H2,1-2H3,(H2,25,26,27)
InChIKeyUXEJIKMRDSFBQM-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.81
Rot. Bonds8

About 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine (PubChem CID 109444615) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine
PubChem CID109444615
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C22H26FN5O2S/c1-3-25-22(26-13-17-6-4-5-7-21(17)28-11-10-24-16-28)27-14-19-12-20(23)9-8-18(19)15-31(2,29)30/h4-12,16H,3,13-15H2,1-2H3,(H2,25,26,27)
InChIKeyUXEJIKMRDSFBQM-UHFFFAOYSA-N
XLogP2.81
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
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-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445552
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 109444634
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111847024
1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446549
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-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109445865
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 109446345
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445534
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216258
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109446317
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]guanidine;hydroiodide
CID 109446050
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(3-methylphenyl)ethyl]guanidine
CID 109445837

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine (CID 109444615) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1ccccc1-n1ccnc1.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine?
The InChIKey is UXEJIKMRDSFBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-3-25-22(26-13-17-6-4-5-7-21(17)28-11-10-24-16-28)27-14-19-12-20(23)9-8-18(19)15-31(2,29)30/h4-12,16H,3,13-15H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine has a molecular weight of 443.55 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 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-imidazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 109444615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).