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

C22H32N4O3S — CID 111004833

IUPAC2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCCOc1ccccc1
InChIInChI=1S/C22H32N4O3S/c1-5-23-21(24-15-16-29-19-12-7-6-8-13-19)25-17-18-11-9-10-14-20(18)30(27,28)26-22(2,3)4/h6-14,26H,5,15-17H2,1-4H3,(H2,23,24,25)
InChIKeyGBGGQAFAMCOGKC-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.90
Rot. Bonds9

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

2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111004833) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
PubChem CID111004833
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCCOc1ccccc1
InChIInChI=1S/C22H32N4O3S/c1-5-23-21(24-15-16-29-19-12-7-6-8-13-19)25-17-18-11-9-10-14-20(18)30(27,28)26-22(2,3)4/h6-14,26H,5,15-17H2,1-4H3,(H2,23,24,25)
InChIKeyGBGGQAFAMCOGKC-UHFFFAOYSA-N
XLogP2.90
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.90
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

2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222321
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225774
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400925
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869459
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980111
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359382
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-[(2-fluorophenyl)methyl]guanidine
CID 111264847
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111234893
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111966753
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234892
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000668

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine (CID 111004833) is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine is CCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NCCOc1ccccc1.
What is the InChIKey of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is GBGGQAFAMCOGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-5-23-21(24-15-16-29-19-12-7-6-8-13-19)25-17-18-11-9-10-14-20(18)30(27,28)26-22(2,3)4/h6-14,26H,5,15-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 432.59 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111004833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).