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

C18H23FN4O2S — CID 111396147

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C18H23FN4O2S/c1-20-18(22-11-10-14-4-3-5-16(19)12-14)23-13-15-6-8-17(9-7-15)26(24,25)21-2/h3-9,12,21H,10-11,13H2,1-2H3,(H2,20,22,23)
InChIKeyZBTRPRIXFUSMLU-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.64
Rot. Bonds7

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

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111396147) has the molecular formula C18H23FN4O2S and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111396147
Molecular FormulaC18H23FN4O2S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccc(S(=O)(=O)NC)cc1
InChIInChI=1S/C18H23FN4O2S/c1-20-18(22-11-10-14-4-3-5-16(19)12-14)23-13-15-6-8-17(9-7-15)26(24,25)21-2/h3-9,12,21H,10-11,13H2,1-2H3,(H2,20,22,23)
InChIKeyZBTRPRIXFUSMLU-UHFFFAOYSA-N
XLogP1.64
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 ≤ 51.64
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-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111877632
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229219
1-[2-(3-fluorophenyl)ethyl]-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111395750
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111231512
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111395418
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(3-fluorophenyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111181693
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
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-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111358075

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111396147) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is C/N=C(\NCCc1cccc(F)c1)NCc1ccc(S(=O)(=O)NC)cc1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is ZBTRPRIXFUSMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2S/c1-20-18(22-11-10-14-4-3-5-16(19)12-14)23-13-15-6-8-17(9-7-15)26(24,25)21-2/h3-9,12,21H,10-11,13H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 378.47 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111396147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).