1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C21H29FN4O2S — CID 111854148

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)c(C)c1)NCc1ccccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H29FN4O2S/c1-15-12-16(10-11-18(15)22)13-24-20(23-5)25-14-17-8-6-7-9-19(17)29(27,28)26-21(2,3)4/h6-12,26H,13-14H2,1-5H3,(H2,23,24,25)
InChIKeyRARZTTHJZPTULH-UHFFFAOYSA-N
MW420.55 g/mol
LogP3.08
Rot. Bonds6

About 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111854148) has the molecular formula C21H29FN4O2S and a molecular weight of 420.55 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111854148
Molecular FormulaC21H29FN4O2S
Molecular Weight420.55 g/mol
Exact Mass420.20
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(F)c(C)c1)NCc1ccccc1S(=O)(=O)NC(C)(C)C
InChIInChI=1S/C21H29FN4O2S/c1-15-12-16(10-11-18(15)22)13-24-20(23-5)25-14-17-8-6-7-9-19(17)29(27,28)26-21(2,3)4/h6-12,26H,13-14H2,1-5H3,(H2,23,24,25)
InChIKeyRARZTTHJZPTULH-UHFFFAOYSA-N
XLogP3.08
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.08
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]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111876297
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899911
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266790
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111845867
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847287
1-tert-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110967053
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228356
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111853226
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200053
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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111854148) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(F)c(C)c1)NCc1ccccc1S(=O)(=O)NC(C)(C)C.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is RARZTTHJZPTULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2S/c1-15-12-16(10-11-18(15)22)13-24-20(23-5)25-14-17-8-6-7-9-19(17)29(27,28)26-21(2,3)4/h6-12,26H,13-14H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 420.55 g/mol, XLogP of 3.08, 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-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111854148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).