1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide

C19H26FIN4O2S — CID 111264928

IUPAC1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C19H25FN4O2S.HI/c1-2-21-19(23-15-17-10-6-7-11-18(17)20)22-12-13-27(25,26)24-14-16-8-4-3-5-9-16;/h3-11,24H,2,12-15H2,1H3,(H2,21,22,23);1H
InChIKeyHOHOJWUXUXAAGL-UHFFFAOYSA-N
MW520.41 g/mol
LogP2.62
Rot. Bonds9

About 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide

1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111264928) has the molecular formula C19H26FIN4O2S and a molecular weight of 520.41 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111264928
Molecular FormulaC19H26FIN4O2S
Molecular Weight520.41 g/mol
Exact Mass520.08
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCCS(=O)(=O)NCc1ccccc1.I
InChIInChI=1S/C19H25FN4O2S.HI/c1-2-21-19(23-15-17-10-6-7-11-18(17)20)22-12-13-27(25,26)24-14-16-8-4-3-5-9-16;/h3-11,24H,2,12-15H2,1H3,(H2,21,22,23);1H
InChIKeyHOHOJWUXUXAAGL-UHFFFAOYSA-N
XLogP2.62
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111176667
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111257843
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249513
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111265338
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
2-[2-(benzylsulfamoyl)ethyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882411
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265832
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833378
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 111415415
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (CID 111264928) is 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCCS(=O)(=O)NCc1ccccc1.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is HOHOJWUXUXAAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S.HI/c1-2-21-19(23-15-17-10-6-7-11-18(17)20)22-12-13-27(25,26)24-14-16-8-4-3-5-9-16;/h3-11,24H,2,12-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 520.41 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111264928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).