1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C22H32N4O2S — CID 110948392

IUPAC1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NC(C)c1ccccc1
InChIInChI=1S/C22H32N4O2S/c1-5-23-22(25-18(4)19-11-7-6-8-12-19)24-15-20-13-9-10-14-21(20)16-29(27,28)26-17(2)3/h6-14,17-18,26H,5,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyLOPSMFFEHDMVJT-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.33
Rot. Bonds9

About 1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 110948392) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID110948392
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NC(C)c1ccccc1
InChIInChI=1S/C22H32N4O2S/c1-5-23-22(25-18(4)19-11-7-6-8-12-19)24-15-20-13-9-10-14-21(20)16-29(27,28)26-17(2)3/h6-14,17-18,26H,5,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyLOPSMFFEHDMVJT-UHFFFAOYSA-N
XLogP3.33
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.33
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-ethyl-3-propan-2-yl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111126511
1-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225594
1-cyclopropyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988187
1-ethyl-3-pentyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111129994
1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111198636
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111360304
1-cyclopentyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990456
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111894490
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(1-phenylethyl)guanidine
CID 110949054
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111607864
1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110974120
2-benzyl-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948673

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 110948392) is 1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is LOPSMFFEHDMVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-5-23-22(25-18(4)19-11-7-6-8-12-19)24-15-20-13-9-10-14-21(20)16-29(27,28)26-17(2)3/h6-14,17-18,26H,5,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 416.59 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110948392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).