1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

C20H25F3N4O2S — CID 111295581

IUPAC1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H25F3N4O2S/c1-24-19(25-13-12-15-4-8-17(9-5-15)20(21,22)23)26-14-16-6-10-18(11-7-16)30(28,29)27(2)3/h4-11H,12-14H2,1-3H3,(H2,24,25,26)
InChIKeyQNHNOUSBVKIFKP-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.86
Rot. Bonds7

About 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295581) has the molecular formula C20H25F3N4O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295581
Molecular FormulaC20H25F3N4O2S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H25F3N4O2S/c1-24-19(25-13-12-15-4-8-17(9-5-15)20(21,22)23)26-14-16-6-10-18(11-7-16)30(28,29)27(2)3/h4-11H,12-14H2,1-3H3,(H2,24,25,26)
InChIKeyQNHNOUSBVKIFKP-UHFFFAOYSA-N
XLogP2.86
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
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-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134253
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420374
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295390
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111892084
N-ethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295186
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973625
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192725
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295635
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691727
N-benzyl-2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetamide
CID 111295693
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295295

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295581) is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is QNHNOUSBVKIFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2S/c1-24-19(25-13-12-15-4-8-17(9-5-15)20(21,22)23)26-14-16-6-10-18(11-7-16)30(28,29)27(2)3/h4-11H,12-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 442.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).