1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C20H28FIN4O2S — CID 111624851

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C20H27FN4O2S.HI/c1-20(2,16-8-6-9-17(21)12-16)14-25-19(22-3)24-13-15-7-5-10-18(11-15)28(26,27)23-4;/h5-12,23H,13-14H2,1-4H3,(H2,22,24,25);1H
InChIKeyQIEUXDRJFVPIDV-UHFFFAOYSA-N
MW534.44 g/mol
LogP2.99
Rot. Bonds7

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111624851) has the molecular formula C20H28FIN4O2S and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111624851
Molecular FormulaC20H28FIN4O2S
Molecular Weight534.44 g/mol
Exact Mass534.10
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C20H27FN4O2S.HI/c1-20(2,16-8-6-9-17(21)12-16)14-25-19(22-3)24-13-15-7-5-10-18(11-15)28(26,27)23-4;/h5-12,23H,13-14H2,1-4H3,(H2,22,24,25);1H
InChIKeyQIEUXDRJFVPIDV-UHFFFAOYSA-N
XLogP2.99
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 52.99
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-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111569116
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111581501
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111625169
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111948004
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625179
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111877632
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111625170
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625647
4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111625243
2-[3-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111625679
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111690261

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111624851) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(S(=O)(=O)NC)c1)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QIEUXDRJFVPIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S.HI/c1-20(2,16-8-6-9-17(21)12-16)14-25-19(22-3)24-13-15-7-5-10-18(11-15)28(26,27)23-4;/h5-12,23H,13-14H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111624851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).