2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C13H18F3N3O4S — CID 111819790

IUPAC2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCS(=O)(=O)CCOCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O4S/c1-24(20,21)9-8-22-7-6-18-12(17)19-10-2-4-11(5-3-10)23-13(14,15)16/h2-5H,6-9H2,1H3,(H3,17,18,19)
InChIKeyRJQVWOCMGKXISR-UHFFFAOYSA-N
MW369.37 g/mol
LogP1.37
Rot. Bonds8

About 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111819790) has the molecular formula C13H18F3N3O4S and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111819790
Molecular FormulaC13H18F3N3O4S
Molecular Weight369.37 g/mol
Exact Mass369.10
IUPAC Name2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCS(=O)(=O)CCOCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O4S/c1-24(20,21)9-8-22-7-6-18-12(17)19-10-2-4-11(5-3-10)23-13(14,15)16/h2-5H,6-9H2,1H3,(H3,17,18,19)
InChIKeyRJQVWOCMGKXISR-UHFFFAOYSA-N
XLogP1.37
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
1-(4-ethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111819779
1-(4-methylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819796
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819792
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
1-(2,6-diethylphenyl)-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111819758
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111810051

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111819790) is 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CS(=O)(=O)CCOCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is RJQVWOCMGKXISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O4S/c1-24(20,21)9-8-22-7-6-18-12(17)19-10-2-4-11(5-3-10)23-13(14,15)16/h2-5H,6-9H2,1H3,(H3,17,18,19).
What are the key properties of 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 369.37 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111819790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).