1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C16H27F2IN4O2S — CID 111981178

IUPAC1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NC(C)c1ccc(F)cc1F.I
InChIInChI=1S/C16H26F2N4O2S.HI/c1-5-22(6-2)25(23,24)10-9-20-16(19-4)21-12(3)14-8-7-13(17)11-15(14)18;/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyLTEUJGQVKYIOFH-UHFFFAOYSA-N
MW504.39 g/mol
LogP2.48
Rot. Bonds8

About 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111981178) has the molecular formula C16H27F2IN4O2S and a molecular weight of 504.39 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111981178
Molecular FormulaC16H27F2IN4O2S
Molecular Weight504.39 g/mol
Exact Mass504.09
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NC(C)c1ccc(F)cc1F.I
InChIInChI=1S/C16H26F2N4O2S.HI/c1-5-22(6-2)25(23,24)10-9-20-16(19-4)21-12(3)14-8-7-13(17)11-15(14)18;/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyLTEUJGQVKYIOFH-UHFFFAOYSA-N
XLogP2.48
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 52.48
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

2-[2-(diethylsulfamoyl)ethyl]-1-[1-(2,4-difluorophenyl)ethyl]-3-ethylguanidine
CID 111981181
1-[1-(2,4-difluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111323662
1-[2-(diethylsulfamoyl)ethyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111998152
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763366
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111987034
2-[3-[[[N-[1-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111984511
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111998356
1-butyl-3-[2-(2,4-difluorophenyl)propyl]-2-methylguanidine
CID 111761323
1-[2-(diethylsulfamoyl)ethyl]-3-[1-(3-fluorophenyl)piperidin-4-yl]-2-methylguanidine
CID 111992571
1-[1-(2,4-dichlorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111310357
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767296
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111998357

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111981178) is 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is CCN(CC)S(=O)(=O)CCN/C(=N\C)NC(C)c1ccc(F)cc1F.I.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is LTEUJGQVKYIOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N4O2S.HI/c1-5-22(6-2)25(23,24)10-9-20-16(19-4)21-12(3)14-8-7-13(17)11-15(14)18;/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 504.39 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-3-[1-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111981178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).