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

C20H28FIN4O2S — CID 111266790

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1F)NCc1ccccc1S(=O)(=O)NC(C)(C)C.I
InChIInChI=1S/C20H27FN4O2S.HI/c1-20(2,3)25-28(26,27)18-12-8-6-10-16(18)14-24-19(22-4)23-13-15-9-5-7-11-17(15)21;/h5-12,25H,13-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyAKQOMFIYQZMTMY-UHFFFAOYSA-N
MW534.44 g/mol
LogP3.39
Rot. Bonds6

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

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111266790) has the molecular formula C20H28FIN4O2S and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111266790
Molecular FormulaC20H28FIN4O2S
Molecular Weight534.44 g/mol
Exact Mass534.10
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1F)NCc1ccccc1S(=O)(=O)NC(C)(C)C.I
InChIInChI=1S/C20H27FN4O2S.HI/c1-20(2,3)25-28(26,27)18-12-8-6-10-16(18)14-24-19(22-4)23-13-15-9-5-7-11-17(15)21;/h5-12,25H,13-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyAKQOMFIYQZMTMY-UHFFFAOYSA-N
XLogP3.39
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111228356
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854148
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
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
CID 111264847
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161384
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-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961234
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111899911
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950904
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971447

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111266790) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1F)NCc1ccccc1S(=O)(=O)NC(C)(C)C.I.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AKQOMFIYQZMTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S.HI/c1-20(2,3)25-28(26,27)18-12-8-6-10-16(18)14-24-19(22-4)23-13-15-9-5-7-11-17(15)21;/h5-12,25H,13-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 3.39, 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-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111266790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).