1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

C20H27FN4O3S — CID 111678220

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H27FN4O3S/c1-15(28-18-11-9-17(21)10-12-18)13-23-20(22-2)24-14-16-7-5-6-8-19(16)29(26,27)25(3)4/h5-12,15H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyYIJOPVXOWFZQKV-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.21
Rot. Bonds8

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (PubChem CID 111678220) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
PubChem CID111678220
Molecular FormulaC20H27FN4O3S
Molecular Weight422.53 g/mol
Exact Mass422.18
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C20H27FN4O3S/c1-15(28-18-11-9-17(21)10-12-18)13-23-20(22-2)24-14-16-7-5-6-8-19(16)29(26,27)25(3)4/h5-12,15H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyYIJOPVXOWFZQKV-UHFFFAOYSA-N
XLogP2.21
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.21
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-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678115
1-[2-(4-fluorophenoxy)propyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111678298
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111891219
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 109445937
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641284
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943432

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine (CID 111678220) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is C/N=C(/NCc1ccccc1S(=O)(=O)N(C)C)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
The InChIKey is YIJOPVXOWFZQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-15(28-18-11-9-17(21)10-12-18)13-23-20(22-2)24-14-16-7-5-6-8-19(16)29(26,27)25(3)4/h5-12,15H,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine has a molecular weight of 422.53 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111678220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).