1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine

C13H19Cl3N4O3S — CID 109464372

IUPAC1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCS(N)(=O)=O)NCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl3N4O3S/c1-2-18-13(20-4-6-24(17,21)22)19-3-5-23-12-10(15)7-9(14)8-11(12)16/h7-8H,2-6H2,1H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyRIIFJIFPDFYYPZ-UHFFFAOYSA-N
MW417.75 g/mol
LogP1.87
Rot. Bonds8

About 1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine

1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine (PubChem CID 109464372) has the molecular formula C13H19Cl3N4O3S and a molecular weight of 417.75 g/mol. Its IUPAC name is 1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
PubChem CID109464372
Molecular FormulaC13H19Cl3N4O3S
Molecular Weight417.75 g/mol
Exact Mass416.02
IUPAC Name1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
SMILESCCN/C(=N\CCS(N)(=O)=O)NCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl3N4O3S/c1-2-18-13(20-4-6-24(17,21)22)19-3-5-23-12-10(15)7-9(14)8-11(12)16/h7-8H,2-6H2,1H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyRIIFJIFPDFYYPZ-UHFFFAOYSA-N
XLogP1.87
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.75
LogP ≤ 51.87
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

N-[2-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]ethyl]acetamide
CID 109464268
3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109464207
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111372333
N-cyclopropyl-2-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]acetamide
CID 109464460
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464373
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464401
1-ethyl-2-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464255
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine
CID 109464352
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine;hydroiodide
CID 109464351
2-[[(2-methoxyethylamino)-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110043283
1-ethyl-2-(3-methoxypropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110976812

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine (CID 109464372) is 1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine is CCN/C(=N\CCS(N)(=O)=O)NCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
The InChIKey is RIIFJIFPDFYYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl3N4O3S/c1-2-18-13(20-4-6-24(17,21)22)19-3-5-23-12-10(15)7-9(14)8-11(12)16/h7-8H,2-6H2,1H3,(H2,17,21,22)(H2,18,19,20).
What are the key properties of 1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine?
1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine has a molecular weight of 417.75 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-sulfamoylethyl)-3-[2-(2,4,6-trichlorophenoxy)ethyl]guanidine is sourced from PubChem (CID 109464372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).