2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine

C21H29FN4O2S — CID 111264847

IUPAC2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCc1ccccc1F
InChIInChI=1S/C21H29FN4O2S/c1-5-23-20(24-14-16-10-6-8-12-18(16)22)25-15-17-11-7-9-13-19(17)29(27,28)26-21(2,3)4/h6-13,26H,5,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyITEUDAUNOVNMIF-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.16
Rot. Bonds7

About 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine

2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine (PubChem CID 111264847) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
PubChem CID111264847
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCc1ccccc1F
InChIInChI=1S/C21H29FN4O2S/c1-5-23-20(24-14-16-10-6-8-12-18(16)22)25-15-17-11-7-9-13-19(17)29(27,28)26-21(2,3)4/h6-13,26H,5,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyITEUDAUNOVNMIF-UHFFFAOYSA-N
XLogP3.16
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.16
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

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
CID 111902797
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-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266790
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980111
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869459
N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111383381
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000668
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111004833
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940166
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110987933
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222321

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
The IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine (CID 111264847) is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
The canonical SMILES for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCc1ccccc1F.
What is the InChIKey of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
The InChIKey is ITEUDAUNOVNMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-5-23-20(24-14-16-10-6-8-12-18(16)22)25-15-17-11-7-9-13-19(17)29(27,28)26-21(2,3)4/h6-13,26H,5,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine has a molecular weight of 420.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111264847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).