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

C16H25F3N4O2S — CID 111295621

IUPAC1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCNS(=O)(=O)CC)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H25F3N4O2S/c1-3-20-15(22-11-12-23-26(24,25)4-2)21-10-9-13-5-7-14(8-6-13)16(17,18)19/h5-8,23H,3-4,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyOZJMZHWNKSQEIV-UHFFFAOYSA-N
MW394.46 g/mol
LogP1.74
Rot. Bonds9

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

1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (PubChem CID 111295621) has the molecular formula C16H25F3N4O2S and a molecular weight of 394.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
PubChem CID111295621
Molecular FormulaC16H25F3N4O2S
Molecular Weight394.46 g/mol
Exact Mass394.17
IUPAC Name1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
SMILESCCN/C(=N\CCNS(=O)(=O)CC)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H25F3N4O2S/c1-3-20-15(22-11-12-23-26(24,25)4-2)21-10-9-13-5-7-14(8-6-13)16(17,18)19/h5-8,23H,3-4,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyOZJMZHWNKSQEIV-UHFFFAOYSA-N
XLogP1.74
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-(2-phenylethyl)guanidine
CID 111134273
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295493
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111967395
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295944
1-ethyl-2-[4-[methyl(propan-2-yl)amino]butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295313
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922830
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552
4-[[[ethylamino-[2-[4-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111295447
1-ethyl-2-[(3-sulfamoylphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295349
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295771
1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295594
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295695

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine (CID 111295621) is 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is CCN/C(=N\CCNS(=O)(=O)CC)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
The InChIKey is OZJMZHWNKSQEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O2S/c1-3-20-15(22-11-12-23-26(24,25)4-2)21-10-9-13-5-7-14(8-6-13)16(17,18)19/h5-8,23H,3-4,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine?
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine has a molecular weight of 394.46 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine is sourced from PubChem (CID 111295621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).