2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C17H19F3N4O3S — CID 111071899

IUPAC2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCN(C)S(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H19F3N4O3S/c1-24(2)28(25,26)15-9-3-12(4-10-15)11-22-16(21)23-13-5-7-14(8-6-13)27-17(18,19)20/h3-10H,11H2,1-2H3,(H3,21,22,23)
InChIKeyXAGDWZUUYZHNHY-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.76
Rot. Bonds6

About 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111071899) has the molecular formula C17H19F3N4O3S and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111071899
Molecular FormulaC17H19F3N4O3S
Molecular Weight416.43 g/mol
Exact Mass416.11
IUPAC Name2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCN(C)S(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H19F3N4O3S/c1-24(2)28(25,26)15-9-3-12(4-10-15)11-22-16(21)23-13-5-7-14(8-6-13)27-17(18,19)20/h3-10H,11H2,1-2H3,(H3,21,22,23)
InChIKeyXAGDWZUUYZHNHY-UHFFFAOYSA-N
XLogP2.76
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111048294
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111087397
1-(4-methoxyphenyl)-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111079836
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070805
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817069
2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086703
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111071899) is 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CN(C)S(=O)(=O)c1ccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is XAGDWZUUYZHNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3S/c1-24(2)28(25,26)15-9-3-12(4-10-15)11-22-16(21)23-13-5-7-14(8-6-13)27-17(18,19)20/h3-10H,11H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 416.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111071899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).