1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C21H30FIN4O2S — CID 111625179

IUPAC1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C21H29FN4O2S.HI/c1-21(2,17-7-6-8-18(22)13-17)15-25-20(23-3)24-14-16-9-11-19(12-10-16)29(27,28)26(4)5;/h6-13H,14-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyTYJAWCRDUUAANO-UHFFFAOYSA-N
MW548.47 g/mol
LogP3.34
Rot. Bonds7

About 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111625179) has the molecular formula C21H30FIN4O2S and a molecular weight of 548.47 g/mol. Its IUPAC name is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111625179
Molecular FormulaC21H30FIN4O2S
Molecular Weight548.47 g/mol
Exact Mass548.11
IUPAC Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C21H29FN4O2S.HI/c1-21(2,17-7-6-8-18(22)13-17)15-25-20(23-3)24-14-16-9-11-19(12-10-16)29(27,28)26(4)5;/h6-13H,14-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyTYJAWCRDUUAANO-UHFFFAOYSA-N
XLogP3.34
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
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-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111625169
4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111625243
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111625170
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624728
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine
CID 111625250
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111624851
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111625615
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111852955
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624775
2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111625679
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111625179) is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is TYJAWCRDUUAANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2S.HI/c1-21(2,17-7-6-8-18(22)13-17)15-25-20(23-3)24-14-16-9-11-19(12-10-16)29(27,28)26(4)5;/h6-13H,14-15H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111625179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).