1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine

C21H28F2N4O2S — CID 111902797

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCc1ccccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H28F2N4O2S/c1-5-24-20(26-14-16-12-17(22)10-11-18(16)23)25-13-15-8-6-7-9-19(15)30(28,29)27-21(2,3)4/h6-12,27H,5,13-14H2,1-4H3,(H2,24,25,26)
InChIKeyFIFPDFOSOHBKFG-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.30
Rot. Bonds7

About 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine (PubChem CID 111902797) has the molecular formula C21H28F2N4O2S and a molecular weight of 438.54 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
PubChem CID111902797
Molecular FormulaC21H28F2N4O2S
Molecular Weight438.54 g/mol
Exact Mass438.19
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCc1ccccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H28F2N4O2S/c1-5-24-20(26-14-16-12-17(22)10-11-18(16)23)25-13-15-8-6-7-9-19(15)30(28,29)27-21(2,3)4/h6-12,27H,5,13-14H2,1-4H3,(H2,24,25,26)
InChIKeyFIFPDFOSOHBKFG-UHFFFAOYSA-N
XLogP3.30
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264847
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359382
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225774
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940166
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266790
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111876297
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980111
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901616
N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111383381
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869459
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854148
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417142

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine (CID 111902797) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCc1ccccc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine?
The InChIKey is FIFPDFOSOHBKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O2S/c1-5-24-20(26-14-16-12-17(22)10-11-18(16)23)25-13-15-8-6-7-9-19(15)30(28,29)27-21(2,3)4/h6-12,27H,5,13-14H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine has a molecular weight of 438.54 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111902797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).