1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

C21H27FN4O3S — CID 111265531

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCc1ccccc1F
InChIInChI=1S/C21H27FN4O3S/c1-23-21(25-14-17-5-2-3-7-20(17)22)24-13-16-8-10-19(11-9-16)30(27,28)26-15-18-6-4-12-29-18/h2-3,5,7-11,18,26H,4,6,12-15H2,1H3,(H2,23,24,25)
InChIKeyBRAXHMCHTRGBOZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.15
Rot. Bonds8

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111265531) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111265531
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCc1ccccc1F
InChIInChI=1S/C21H27FN4O3S/c1-23-21(25-14-17-5-2-3-7-20(17)22)24-13-16-8-10-19(11-9-16)30(27,28)26-15-18-6-4-12-29-18/h2-3,5,7-11,18,26H,4,6,12-15H2,1H3,(H2,23,24,25)
InChIKeyBRAXHMCHTRGBOZ-UHFFFAOYSA-N
XLogP2.15
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.15
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

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111846542
1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 110965313
1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111946731
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111898278
2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111962082
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111605330
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 109428389
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266714
1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111223182
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111261527
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111287005

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (CID 111265531) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is BRAXHMCHTRGBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c1-23-21(25-14-17-5-2-3-7-20(17)22)24-13-16-8-10-19(11-9-16)30(27,28)26-15-18-6-4-12-29-18/h2-3,5,7-11,18,26H,4,6,12-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 434.54 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111265531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).