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

C19H25FN4O2S — CID 111229221

IUPAC1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C19H25FN4O2S/c1-3-22-19(23-13-12-15-4-8-17(20)9-5-15)24-14-16-6-10-18(11-7-16)27(25,26)21-2/h4-11,21H,3,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyXCFWHJFCCYDMDL-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.03
Rot. Bonds8

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

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111229221) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111229221
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C19H25FN4O2S/c1-3-22-19(23-13-12-15-4-8-17(20)9-5-15)24-14-16-6-10-18(11-7-16)27(25,26)21-2/h4-11,21H,3,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyXCFWHJFCCYDMDL-UHFFFAOYSA-N
XLogP2.03
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.03
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-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111229289
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229219
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111229063
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111717646
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111006003
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982056
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111229221) is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCCc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is XCFWHJFCCYDMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-3-22-19(23-13-12-15-4-8-17(20)9-5-15)24-14-16-6-10-18(11-7-16)27(25,26)21-2/h4-11,21H,3,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 392.50 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111229221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).