1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C17H22FIN4O2S — CID 111877632

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCc1cccc(F)c1.I
InChIInChI=1S/C17H21FN4O2S.HI/c1-19-17(22-12-14-4-3-5-15(18)10-14)21-11-13-6-8-16(9-7-13)25(23,24)20-2;/h3-10,20H,11-12H2,1-2H3,(H2,19,21,22);1H
InChIKeyGKAHZMFCRKLUAO-UHFFFAOYSA-N
MW492.36 g/mol
LogP2.22
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111877632) has the molecular formula C17H22FIN4O2S and a molecular weight of 492.36 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111877632
Molecular FormulaC17H22FIN4O2S
Molecular Weight492.36 g/mol
Exact Mass492.05
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCc1cccc(F)c1.I
InChIInChI=1S/C17H21FN4O2S.HI/c1-19-17(22-12-14-4-3-5-15(18)10-14)21-11-13-6-8-16(9-7-13)25(23,24)20-2;/h3-10,20H,11-12H2,1-2H3,(H2,19,21,22);1H
InChIKeyGKAHZMFCRKLUAO-UHFFFAOYSA-N
XLogP2.22
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 52.22
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-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111396147
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111231512
2-methyl-1-[(3-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111901027
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111624851
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111131411
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875714
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229219
4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111876332
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244599
1-[2-(3-fluorophenyl)ethyl]-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111395750

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111877632) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)NC)cc1)NCc1cccc(F)c1.I.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GKAHZMFCRKLUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S.HI/c1-19-17(22-12-14-4-3-5-15(18)10-14)21-11-13-6-8-16(9-7-13)25(23,24)20-2;/h3-10,20H,11-12H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 492.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111877632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).