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

C12H17F3N4O3S — CID 111062587

IUPAC2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCCS(=O)(=O)NCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N4O3S/c1-2-23(20,21)18-8-7-17-11(16)19-9-3-5-10(6-4-9)22-12(13,14)15/h3-6,18H,2,7-8H2,1H3,(H3,16,17,19)
InChIKeyCMEOPCFXQPMGNS-UHFFFAOYSA-N
MW354.35 g/mol
LogP1.25
Rot. Bonds7

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

2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111062587) has the molecular formula C12H17F3N4O3S and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111062587
Molecular FormulaC12H17F3N4O3S
Molecular Weight354.35 g/mol
Exact Mass354.10
IUPAC Name2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCCS(=O)(=O)NCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H17F3N4O3S/c1-2-23(20,21)18-8-7-17-11(16)19-9-3-5-10(6-4-9)22-12(13,14)15/h3-6,18H,2,7-8H2,1H3,(H3,16,17,19)
InChIKeyCMEOPCFXQPMGNS-UHFFFAOYSA-N
XLogP1.25
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111093452
2-[2-(2-methylsulfonylethoxy)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111819790
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111810051
2-[3-(ethylsulfonylamino)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111093527
2-[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]-N-propylacetamide
CID 111032162
2-(3-ethoxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111025448
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111062587) is 2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is CCS(=O)(=O)NCC/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is CMEOPCFXQPMGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O3S/c1-2-23(20,21)18-8-7-17-11(16)19-9-3-5-10(6-4-9)22-12(13,14)15/h3-6,18H,2,7-8H2,1H3,(H3,16,17,19).
What are the key properties of 2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 354.35 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111062587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).