2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine

C10H14FN3O2S — CID 146497668

IUPAC2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine
SMILESCC/N=C(\N)Nc1cccc(S(C)(=O)=O)c1F
InChIInChI=1S/C10H14FN3O2S/c1-3-13-10(12)14-7-5-4-6-8(9(7)11)17(2,15)16/h4-6H,3H2,1-2H3,(H3,12,13,14)
InChIKeyIZGQUCZHBMNXOJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.98
Rot. Bonds3

About 2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine

2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine (PubChem CID 146497668) has the molecular formula C10H14FN3O2S and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine.

Molecular Properties

Compound Name2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine
PubChem CID146497668
Molecular FormulaC10H14FN3O2S
Molecular Weight259.31 g/mol
Exact Mass259.08
IUPAC Name2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine
SMILESCC/N=C(\N)Nc1cccc(S(C)(=O)=O)c1F
InChIInChI=1S/C10H14FN3O2S/c1-3-13-10(12)14-7-5-4-6-8(9(7)11)17(2,15)16/h4-6H,3H2,1-2H3,(H3,12,13,14)
InChIKeyIZGQUCZHBMNXOJ-UHFFFAOYSA-N
XLogP0.98
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.98
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

2-ethyl-1-(2-fluoro-3-methylphenyl)guanidine
CID 130497399
2-ethyl-1-(3-fluoro-2-iodophenyl)guanidine
CID 130499719
1-(2,3-dimethylphenyl)-2-ethylguanidine;hydroiodide
CID 117068479
2-ethyl-1-(4-fluoro-2-methylphenyl)guanidine
CID 62381276
1-(2,6-dimethylphenyl)-2-ethylguanidine
CID 62378906
1-(2-chloro-5-fluorophenyl)-2-ethylguanidine
CID 107531361
2-ethyl-1-(3,4,5-trifluorophenyl)guanidine
CID 62811946
2-[(2-amino-3-methylsulfonylanilino)methyl]-2-ethylbutan-1-ol
CID 106251375
3-(2-fluoro-3-methylsulfonylphenyl)propan-1-amine
CID 117334339
2-(2-fluoro-3-methylsulfonylphenyl)-N-methylethanamine
CID 117334335
2-(2-amino-3-methylsulfonylanilino)ethylurea
CID 83117083
methyl 2-(2-methylsulfonylanilino)butanoate
CID 113292467

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine?
The IUPAC name of 2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine (CID 146497668) is 2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine.
What is the SMILES notation for 2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine?
The canonical SMILES for 2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine is CC/N=C(\N)Nc1cccc(S(C)(=O)=O)c1F.
What is the InChIKey of 2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine?
The InChIKey is IZGQUCZHBMNXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2S/c1-3-13-10(12)14-7-5-4-6-8(9(7)11)17(2,15)16/h4-6H,3H2,1-2H3,(H3,12,13,14).
What are the key properties of 2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine?
2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine has a molecular weight of 259.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2-fluoro-3-methylsulfonylphenyl)guanidine is sourced from PubChem (CID 146497668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).