2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine

C18H21ClFN3O2S — CID 111578483

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCS(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H21ClFN3O2S/c1-2-21-18(23-13-14-6-5-7-15(19)12-14)22-10-11-26(24,25)17-9-4-3-8-16(17)20/h3-9,12H,2,10-11,13H2,1H3,(H2,21,22,23)
InChIKeyLOKAQKAIJWLFBW-UHFFFAOYSA-N
MW397.90 g/mol
LogP3.01
Rot. Bonds7

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine (PubChem CID 111578483) has the molecular formula C18H21ClFN3O2S and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
PubChem CID111578483
Molecular FormulaC18H21ClFN3O2S
Molecular Weight397.90 g/mol
Exact Mass397.10
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCCS(=O)(=O)c1ccccc1F
InChIInChI=1S/C18H21ClFN3O2S/c1-2-21-18(23-13-14-6-5-7-15(19)12-14)22-10-11-26(24,25)17-9-4-3-8-16(17)20/h3-9,12H,2,10-11,13H2,1H3,(H2,21,22,23)
InChIKeyLOKAQKAIJWLFBW-UHFFFAOYSA-N
XLogP3.01
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 53.01
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-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111578179
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-propylguanidine;hydroiodide
CID 111578187
1-[2-(benzylsulfamoyl)ethyl]-2-[(3-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111176667
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111578273
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(methanesulfonamido)ethyl]guanidine
CID 111176396
1,3-diethyl-2-[2-(2-fluorophenyl)sulfonylethyl]guanidine
CID 111179326
1-[2-(benzenesulfonyl)ethyl]-2-[(4-chlorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111131467
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111578228
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111511612
2-[(3-chlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-3-ethylguanidine
CID 111177116
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111853782
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573883

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine (CID 111578483) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine is CCN/C(=N\Cc1cccc(Cl)c1)NCCS(=O)(=O)c1ccccc1F.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
The InChIKey is LOKAQKAIJWLFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O2S/c1-2-21-18(23-13-14-6-5-7-15(19)12-14)22-10-11-26(24,25)17-9-4-3-8-16(17)20/h3-9,12H,2,10-11,13H2,1H3,(H2,21,22,23).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine has a molecular weight of 397.90 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]guanidine is sourced from PubChem (CID 111578483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).