2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine

C12H19N3O3S — CID 111100364

IUPAC2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine
SMILESCCS(=O)(=O)CC/N=C(\N)Nc1ccc(OC)cc1
InChIInChI=1S/C12H19N3O3S/c1-3-19(16,17)9-8-14-12(13)15-10-4-6-11(18-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H3,13,14,15)
InChIKeyGQDXYBGVOFEZGK-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.86
Rot. Bonds6

About 2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine

2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine (PubChem CID 111100364) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine
PubChem CID111100364
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine
SMILESCCS(=O)(=O)CC/N=C(\N)Nc1ccc(OC)cc1
InChIInChI=1S/C12H19N3O3S/c1-3-19(16,17)9-8-14-12(13)15-10-4-6-11(18-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H3,13,14,15)
InChIKeyGQDXYBGVOFEZGK-UHFFFAOYSA-N
XLogP0.86
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[3-(ethylsulfonylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111093452
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
1-(4-methoxyphenyl)-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096559
1-(4-methoxyphenyl)-2-pent-3-enylguanidine
CID 111813726
1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 56956540
2-[3-(diethylamino)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111025337
2-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111057155
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601
1-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)-2-methylpropyl]guanidine
CID 111089665
2-benzyl-1-(4-methoxyphenyl)guanidine
CID 100672982
N-[3-[[amino-(4-methoxyanilino)methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752383

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine (CID 111100364) is 2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine is CCS(=O)(=O)CC/N=C(\N)Nc1ccc(OC)cc1.
What is the InChIKey of 2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine?
The InChIKey is GQDXYBGVOFEZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-19(16,17)9-8-14-12(13)15-10-4-6-11(18-2)7-5-10/h4-7H,3,8-9H2,1-2H3,(H3,13,14,15).
What are the key properties of 2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine?
2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine has a molecular weight of 285.37 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfonylethyl)-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 111100364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).