1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

C21H27FIN3O2S — CID 111578418

IUPAC1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C21H26FN3O2S.HI/c1-23-20(24-14-15-28(26,27)19-11-6-5-10-18(19)22)25-16-21(12-7-13-21)17-8-3-2-4-9-17;/h2-6,8-11H,7,12-16H2,1H3,(H2,23,24,25);1H
InChIKeyGISWAXGCRPAJAF-UHFFFAOYSA-N
MW531.44 g/mol
LogP3.50
Rot. Bonds7

About 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide

1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (PubChem CID 111578418) has the molecular formula C21H27FIN3O2S and a molecular weight of 531.44 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
PubChem CID111578418
Molecular FormulaC21H27FIN3O2S
Molecular Weight531.44 g/mol
Exact Mass531.09
IUPAC Name1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC1(c2ccccc2)CCC1.I
InChIInChI=1S/C21H26FN3O2S.HI/c1-23-20(24-14-15-28(26,27)19-11-6-5-10-18(19)22)25-16-21(12-7-13-21)17-8-3-2-4-9-17;/h2-6,8-11H,7,12-16H2,1H3,(H2,23,24,25);1H
InChIKeyGISWAXGCRPAJAF-UHFFFAOYSA-N
XLogP3.50
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-propylguanidine
CID 111578322
1-[2-(benzenesulfonyl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638807
1-[2-(benzenesulfonyl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638808
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111671418
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855619
N-[2-[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111855335
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111614851
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111855502
1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111578161
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111265852
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111671461

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide (CID 111578418) is 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)c1ccccc1F)NCC1(c2ccccc2)CCC1.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
The InChIKey is GISWAXGCRPAJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S.HI/c1-23-20(24-14-15-28(26,27)19-11-6-5-10-18(19)22)25-16-21(12-7-13-21)17-8-3-2-4-9-17;/h2-6,8-11H,7,12-16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide has a molecular weight of 531.44 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfonylethyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111578418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).