1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide

C20H28FIN4O3S — CID 111678115

IUPAC1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H27FN4O3S.HI/c1-15(28-18-9-7-17(21)8-10-18)13-23-20(22-2)24-14-16-5-11-19(12-6-16)29(26,27)25(3)4;/h5-12,15H,13-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyMQMLLKONAQZLRV-UHFFFAOYSA-N
MW550.44 g/mol
LogP2.83
Rot. Bonds8

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

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111678115) has the molecular formula C20H28FIN4O3S and a molecular weight of 550.44 g/mol. Its IUPAC name is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111678115
Molecular FormulaC20H28FIN4O3S
Molecular Weight550.44 g/mol
Exact Mass550.09
IUPAC Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)Oc1ccc(F)cc1.I
InChIInChI=1S/C20H27FN4O3S.HI/c1-15(28-18-9-7-17(21)8-10-18)13-23-20(22-2)24-14-16-5-11-19(12-6-16)29(26,27)25(3)4;/h5-12,15H,13-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyMQMLLKONAQZLRV-UHFFFAOYSA-N
XLogP2.83
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[2-(3-methylphenoxy)propyl]guanidine
CID 111685518
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111678220
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111678430
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111678705
1-[2-(3-fluorophenoxy)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111503140
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111680452
1-[4-[[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111678808
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111677695
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111678555
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402072
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111852955

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111678115) is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C)cc1)NCC(C)Oc1ccc(F)cc1.I.
What is the InChIKey of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is MQMLLKONAQZLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S.HI/c1-15(28-18-9-7-17(21)8-10-18)13-23-20(22-2)24-14-16-5-11-19(12-6-16)29(26,27)25(3)4;/h5-12,15H,13-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide?
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 550.44 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111678115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).