1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine

C19H25FN4O2S — CID 111876367

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H25FN4O2S/c1-4-21-19(22-13-15-8-7-10-17(20)12-15)23-14-16-9-5-6-11-18(16)27(25,26)24(2)3/h5-12H,4,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyBJQRDDSQKDRHCD-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.33
Rot. Bonds7

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (PubChem CID 111876367) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
PubChem CID111876367
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C19H25FN4O2S/c1-4-21-19(22-13-15-8-7-10-17(20)12-15)23-14-16-9-5-6-11-18(16)27(25,26)24(2)3/h5-12H,4,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyBJQRDDSQKDRHCD-UHFFFAOYSA-N
XLogP2.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.33
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'}

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Related Compounds

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846887
4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873376
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359857
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360628
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285810
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258919
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111876690
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445850
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624728
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972586

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine (CID 111876367) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCc1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
The InChIKey is BJQRDDSQKDRHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-4-21-19(22-13-15-8-7-10-17(20)12-15)23-14-16-9-5-6-11-18(16)27(25,26)24(2)3/h5-12H,4,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine has a molecular weight of 392.50 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111876367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).