1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine

C20H27FN4O2S — CID 111876297

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCc1ccccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C20H27FN4O2S/c1-20(2,3)25-28(26,27)18-11-6-5-9-16(18)14-24-19(22-4)23-13-15-8-7-10-17(21)12-15/h5-12,25H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyZFXZCVYJZVGZAP-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.77
Rot. Bonds6

About 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111876297) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111876297
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCc1ccccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C20H27FN4O2S/c1-20(2,3)25-28(26,27)18-11-6-5-9-16(18)14-24-19(22-4)23-13-15-8-7-10-17(21)12-15/h5-12,25H,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyZFXZCVYJZVGZAP-UHFFFAOYSA-N
XLogP2.77
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899911
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854148
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266790
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111845867
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228356
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200053
1-benzyl-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954919
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111260049
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
CID 111902797
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161384
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (CID 111876297) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cccc(F)c1)NCc1ccccc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is ZFXZCVYJZVGZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-20(2,3)25-28(26,27)18-11-6-5-9-16(18)14-24-19(22-4)23-13-15-8-7-10-17(21)12-15/h5-12,25H,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 406.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111876297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).