1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine

C21H27ClFN3O2S — CID 111568985

IUPAC1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C21H27ClFN3O2S/c1-5-24-20(25-13-15-6-9-17(10-7-15)29(4,27)28)26-14-21(2,3)18-11-8-16(23)12-19(18)22/h6-12H,5,13-14H2,1-4H3,(H2,24,25,26)
InChIKeyKRPDZGIBNRAZIG-UHFFFAOYSA-N
MW439.98 g/mol
LogP3.92
Rot. Bonds7

About 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine

1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 111568985) has the molecular formula C21H27ClFN3O2S and a molecular weight of 439.98 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID111568985
Molecular FormulaC21H27ClFN3O2S
Molecular Weight439.98 g/mol
Exact Mass439.15
IUPAC Name1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC(C)(C)c1ccc(F)cc1Cl
InChIInChI=1S/C21H27ClFN3O2S/c1-5-24-20(25-13-15-6-9-17(10-7-15)29(4,27)28)26-14-21(2,3)18-11-8-16(23)12-19(18)22/h6-12H,5,13-14H2,1-4H3,(H2,24,25,26)
InChIKeyKRPDZGIBNRAZIG-UHFFFAOYSA-N
XLogP3.92
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.98
LogP ≤ 53.92
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

3-[[[[[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]amino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111568993
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111569104
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111569141
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111605264
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111569079
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111569294
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)-2-methylpropyl]guanidine
CID 111624728
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613820
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111197596
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111569388
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]guanidine
CID 111569003
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111888571

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine (CID 111568985) is 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(C)(=O)=O)cc1)NCC(C)(C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is KRPDZGIBNRAZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN3O2S/c1-5-24-20(25-13-15-6-9-17(10-7-15)29(4,27)28)26-14-21(2,3)18-11-8-16(23)12-19(18)22/h6-12H,5,13-14H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine?
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 439.98 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111568985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).