2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine

C11H16FN3O2S — CID 119164667

IUPAC2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H16FN3O2S/c1-15(2)11(13)14-7-8-18(16,17)10-5-3-9(12)4-6-10/h3-6H,7-8H2,1-2H3,(H2,13,14)
InChIKeyZXJRHNRQFMFCEJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.48
Rot. Bonds4

About 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine

2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine (PubChem CID 119164667) has the molecular formula C11H16FN3O2S and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine
PubChem CID119164667
Molecular FormulaC11H16FN3O2S
Molecular Weight273.33 g/mol
Exact Mass273.09
IUPAC Name2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine
SMILESCN(C)/C(N)=N/CCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C11H16FN3O2S/c1-15(2)11(13)14-7-8-18(16,17)10-5-3-9(12)4-6-10/h3-6H,7-8H2,1-2H3,(H2,13,14)
InChIKeyZXJRHNRQFMFCEJ-UHFFFAOYSA-N
XLogP0.48
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.48
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine (CID 119164667) is 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine is CN(C)/C(N)=N/CCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine?
The InChIKey is ZXJRHNRQFMFCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2S/c1-15(2)11(13)14-7-8-18(16,17)10-5-3-9(12)4-6-10/h3-6H,7-8H2,1-2H3,(H2,13,14).
What are the key properties of 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine?
2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine has a molecular weight of 273.33 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfonylethyl]-1,1-dimethylguanidine is sourced from PubChem (CID 119164667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).