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

C19H23ClFN3O2S — CID 111613820

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H23ClFN3O2S/c1-3-22-19(24-13-15-6-9-18(21)17(20)12-15)23-11-10-14-4-7-16(8-5-14)27(2,25)26/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyPYPXPUWEHJUBRP-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.18
Rot. Bonds7

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

2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111613820) has the molecular formula C19H23ClFN3O2S and a molecular weight of 411.93 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111613820
Molecular FormulaC19H23ClFN3O2S
Molecular Weight411.93 g/mol
Exact Mass411.12
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(Cl)c1)NCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H23ClFN3O2S/c1-3-22-19(24-13-15-6-9-18(21)17(20)12-15)23-11-10-14-4-7-16(8-5-14)27(2,25)26/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,23,24)
InChIKeyPYPXPUWEHJUBRP-UHFFFAOYSA-N
XLogP3.18
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.18
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 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]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-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
N-ethyl-3-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111613932
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196445
3-[[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111613131
1-[(2,4-dichlorophenyl)methyl]-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111197596
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614832
2-[(3-chloro-4-fluorophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111896004
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614495
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689370

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111613820) is 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is CCN/C(=N\Cc1ccc(F)c(Cl)c1)NCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is PYPXPUWEHJUBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O2S/c1-3-22-19(24-13-15-6-9-18(21)17(20)12-15)23-11-10-14-4-7-16(8-5-14)27(2,25)26/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 411.93 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111613820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).