2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine

C21H29FN4O3S — CID 111685080

IUPAC2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCC(C)Oc1ccccc1F
InChIInChI=1S/C21H29FN4O3S/c1-5-23-21(24-14-16(2)29-19-12-8-7-11-18(19)22)25-15-17-10-6-9-13-20(17)30(27,28)26(3)4/h6-13,16H,5,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyZHAFSAXUYOKZBK-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.60
Rot. Bonds9

About 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine (PubChem CID 111685080) has the molecular formula C21H29FN4O3S and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
PubChem CID111685080
Molecular FormulaC21H29FN4O3S
Molecular Weight436.55 g/mol
Exact Mass436.19
IUPAC Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCC(C)Oc1ccccc1F
InChIInChI=1S/C21H29FN4O3S/c1-5-23-21(24-14-16(2)29-19-12-8-7-11-18(19)22)25-15-17-10-6-9-13-20(17)30(27,28)26(3)4/h6-13,16H,5,14-15H2,1-4H3,(H2,23,24,25)
InChIKeyZHAFSAXUYOKZBK-UHFFFAOYSA-N
XLogP2.60
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.60
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

1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine
CID 111684844
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677622
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684515
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111989206
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686605
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111684319
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111502610
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203938
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022049
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359857
4-[[[ethylamino-[2-(2-fluorophenoxy)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111684690
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110976483

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine?
The IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine (CID 111685080) is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine.
What is the SMILES notation for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine?
The canonical SMILES for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCC(C)Oc1ccccc1F.
What is the InChIKey of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine?
The InChIKey is ZHAFSAXUYOKZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3S/c1-5-23-21(24-14-16(2)29-19-12-8-7-11-18(19)22)25-15-17-10-6-9-13-20(17)30(27,28)26(3)4/h6-13,16H,5,14-15H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine?
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine has a molecular weight of 436.55 g/mol, XLogP of 2.60, 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-(2-fluorophenoxy)propyl]guanidine is sourced from PubChem (CID 111685080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).