2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine

C21H30N4O3S — CID 111169250

IUPAC2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCCc1ccc(OC)cc1
InChIInChI=1S/C21H30N4O3S/c1-5-22-21(23-15-14-17-10-12-19(28-4)13-11-17)24-16-18-8-6-7-9-20(18)29(26,27)25(2)3/h6-13H,5,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyHFMBDPUFIQJCFY-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.24
Rot. Bonds9

About 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine (PubChem CID 111169250) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
PubChem CID111169250
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCCc1ccc(OC)cc1
InChIInChI=1S/C21H30N4O3S/c1-5-22-21(23-15-14-17-10-12-19(28-4)13-11-17)24-16-18-8-6-7-9-20(18)29(26,27)25(2)3/h6-13H,5,14-16H2,1-4H3,(H2,22,23,24)
InChIKeyHFMBDPUFIQJCFY-UHFFFAOYSA-N
XLogP2.24
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.24
H-Bond Donors ≤ 52
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-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110976483
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111160691
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111170036
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405448
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359857
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111170484
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111947985
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine
CID 111973908
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362145
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966965
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine (CID 111169250) is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCCc1ccc(OC)cc1.
What is the InChIKey of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine?
The InChIKey is HFMBDPUFIQJCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-5-22-21(23-15-14-17-10-12-19(28-4)13-11-17)24-16-18-8-6-7-9-20(18)29(26,27)25(2)3/h6-13H,5,14-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine?
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine has a molecular weight of 418.56 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111169250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).