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

C18H23FN4O2S — CID 111876629

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C18H23FN4O2S/c1-3-21-18(23-13-15-5-4-6-16(19)11-15)22-12-14-7-9-17(10-8-14)26(24,25)20-2/h4-11,20H,3,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyZRMXVRKPHJBQKM-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.99
Rot. Bonds7

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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111876629) has the molecular formula C18H23FN4O2S and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111876629
Molecular FormulaC18H23FN4O2S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C18H23FN4O2S/c1-3-21-18(23-13-15-5-4-6-16(19)11-15)22-12-14-7-9-17(10-8-14)26(24,25)20-2/h4-11,20H,3,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyZRMXVRKPHJBQKM-UHFFFAOYSA-N
XLogP1.99
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.99
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'}

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Related Compounds

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111876690
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111877632
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420195
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111396147
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111681217
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229221
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111681602
4-[[[ethylamino-[[4-(methylsulfamoyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873698
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111175931
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111360626

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111876629) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCc1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is ZRMXVRKPHJBQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2S/c1-3-21-18(23-13-15-5-4-6-16(19)11-15)22-12-14-7-9-17(10-8-14)26(24,25)20-2/h4-11,20H,3,12-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 378.47 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111876629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).