2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

C22H32N4O3S — CID 111588749

IUPAC2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCc1ccccc1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C22H32N4O3S/c1-4-23-22(24-13-12-19-11-10-18(2)21(16-19)29-3)25-14-15-30(27,28)26-17-20-8-6-5-7-9-20/h5-11,16,26H,4,12-15,17H2,1-3H3,(H2,23,24,25)
InChIKeyLKKHRUQFNHHLLL-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.22
Rot. Bonds11

About 2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine

2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (PubChem CID 111588749) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
PubChem CID111588749
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCS(=O)(=O)NCc1ccccc1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C22H32N4O3S/c1-4-23-22(24-13-12-19-11-10-18(2)21(16-19)29-3)25-14-15-30(27,28)26-17-20-8-6-5-7-9-20/h5-11,16,26H,4,12-15,17H2,1-3H3,(H2,23,24,25)
InChIKeyLKKHRUQFNHHLLL-UHFFFAOYSA-N
XLogP2.22
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.22
H-Bond Donors ≤ 53
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-[2-(benzylsulfamoyl)ethyl]-1-[2-(2-chlorophenyl)ethyl]-3-ethylguanidine
CID 111882411
2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349314
methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111588964
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111589095
2-[2-(benzylsulfamoyl)ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111208497
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589726
1-[2-(benzylsulfamoyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249513
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589725
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111588520
2-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111588580
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111588654
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589681

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine (CID 111588749) is 2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is CCN/C(=N\CCS(=O)(=O)NCc1ccccc1)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of 2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
The InChIKey is LKKHRUQFNHHLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-23-22(24-13-12-19-11-10-18(2)21(16-19)29-3)25-14-15-30(27,28)26-17-20-8-6-5-7-9-20/h5-11,16,26H,4,12-15,17H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine?
2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine has a molecular weight of 432.59 g/mol, XLogP of 2.22, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine is sourced from PubChem (CID 111588749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).