1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine

C20H27FN4O2S — CID 111846887

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H27FN4O2S/c1-5-22-20(23-13-16-11-10-15(2)18(21)12-16)24-14-17-8-6-7-9-19(17)28(26,27)25(3)4/h6-12H,5,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyDWJNBNMRBPDPDZ-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.64
Rot. Bonds7

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine (PubChem CID 111846887) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
PubChem CID111846887
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccccc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H27FN4O2S/c1-5-22-20(23-13-16-11-10-15(2)18(21)12-16)24-14-17-8-6-7-9-19(17)28(26,27)25(3)4/h6-12H,5,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyDWJNBNMRBPDPDZ-UHFFFAOYSA-N
XLogP2.64
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.64
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'}

Analyze 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876367
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847287
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359857
4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873376
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578179
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111847299
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362145
N-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-(3-fluoro-4-methylanilino)acetamide
CID 29455429
N,N-diethyl-4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111846457

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine (CID 111846887) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccccc1S(=O)(=O)N(C)C.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
The InChIKey is DWJNBNMRBPDPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-5-22-20(23-13-16-11-10-15(2)18(21)12-16)24-14-17-8-6-7-9-19(17)28(26,27)25(3)4/h6-12H,5,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine has a molecular weight of 406.53 g/mol, XLogP of 2.64, 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-fluoro-4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111846887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).