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

C20H28FIN4O2S — CID 111285810

IUPAC2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C20H27FN4O2S.HI/c1-5-22-20(25(4)15-16-9-8-11-18(21)13-16)23-14-17-10-6-7-12-19(17)28(26,27)24(2)3;/h6-13H,5,14-15H2,1-4H3,(H,22,23);1H
InChIKeyOACUBQFKEGOTJE-UHFFFAOYSA-N
MW534.44 g/mol
LogP3.29
Rot. Bonds7

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

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111285810) has the molecular formula C20H28FIN4O2S and a molecular weight of 534.44 g/mol. Its IUPAC name is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111285810
Molecular FormulaC20H28FIN4O2S
Molecular Weight534.44 g/mol
Exact Mass534.10
IUPAC Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C20H27FN4O2S.HI/c1-5-22-20(25(4)15-16-9-8-11-18(21)13-16)23-14-17-10-6-7-12-19(17)28(26,27)24(2)3;/h6-13H,5,14-15H2,1-4H3,(H,22,23);1H
InChIKeyOACUBQFKEGOTJE-UHFFFAOYSA-N
XLogP3.29
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
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

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111282008
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876367
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
N,N-diethyl-4-[[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111285186
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine;hydroiodide
CID 111285056
3-ethyl-1-[(3-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285874
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-prop-2-enylguanidine
CID 111285057
1-benzyl-3-ethyl-1-methyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110951090
3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285612
1-benzyl-3-[[2-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine
CID 110951840
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[(3-hydroxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307519

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (CID 111285810) is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is OACUBQFKEGOTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S.HI/c1-5-22-20(25(4)15-16-9-8-11-18(21)13-16)23-14-17-10-6-7-12-19(17)28(26,27)24(2)3;/h6-13H,5,14-15H2,1-4H3,(H,22,23);1H.
What are the key properties of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111285810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).