1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

C22H26FIN4O2S — CID 109444634

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1cccc2cccnc12.I
InChIInChI=1S/C22H25FN4O2S.HI/c1-3-24-22(26-13-17-7-4-6-16-8-5-11-25-21(16)17)27-14-19-12-20(23)10-9-18(19)15-30(2,28)29;/h4-12H,3,13-15H2,1-2H3,(H2,24,26,27);1H
InChIKeyLAQYVMUWDLXCIP-UHFFFAOYSA-N
MW556.45 g/mol
LogP3.79
Rot. Bonds7

About 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 109444634) has the molecular formula C22H26FIN4O2S and a molecular weight of 556.45 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
PubChem CID109444634
Molecular FormulaC22H26FIN4O2S
Molecular Weight556.45 g/mol
Exact Mass556.08
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1cccc2cccnc12.I
InChIInChI=1S/C22H25FN4O2S.HI/c1-3-24-22(26-13-17-7-4-6-16-8-5-11-25-21(16)17)27-14-19-12-20(23)10-9-18(19)15-30(2,28)29;/h4-12H,3,13-15H2,1-2H3,(H2,24,26,27);1H
InChIKeyLAQYVMUWDLXCIP-UHFFFAOYSA-N
XLogP3.79
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(quinolin-8-ylmethyl)guanidine
CID 111232803
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-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445552
1-ethyl-3-[(2-fluorophenyl)methyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111266314
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine
CID 109444615
1-[(4-cyano-2-fluorophenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445534
1-[(2-cyclobutyloxyphenyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109446549
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445850
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
CID 109445479
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-[2-(3-ethoxyphenyl)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446034

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 109444634) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCc1cccc2cccnc12.I.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The InChIKey is LAQYVMUWDLXCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2S.HI/c1-3-24-22(26-13-17-7-4-6-16-8-5-11-25-21(16)17)27-14-19-12-20(23)10-9-18(19)15-30(2,28)29;/h4-12H,3,13-15H2,1-2H3,(H2,24,26,27);1H.
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 556.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109444634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).