1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine

C12H18BrN3O2S — CID 67823463

IUPAC1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine
SMILESCCN(CCBr)C(N)=NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H18BrN3O2S/c1-3-16(9-8-13)12(14)15-19(17,18)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3,(H2,14,15)
InChIKeyZPVFAFMEQCGXGU-UHFFFAOYSA-N
MW348.27 g/mol
LogP1.72
Rot. Bonds5

About 1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine

1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine (PubChem CID 67823463) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is 1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine.

Molecular Properties

Compound Name1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine
PubChem CID67823463
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine
SMILESCCN(CCBr)C(N)=NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C12H18BrN3O2S/c1-3-16(9-8-13)12(14)15-19(17,18)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3,(H2,14,15)
InChIKeyZPVFAFMEQCGXGU-UHFFFAOYSA-N
XLogP1.72
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine?
The IUPAC name of 1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine (CID 67823463) is 1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine.
What is the SMILES notation for 1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine?
The canonical SMILES for 1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine is CCN(CCBr)C(N)=NS(=O)(=O)c1ccccc1C.
What is the InChIKey of 1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine?
The InChIKey is ZPVFAFMEQCGXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-3-16(9-8-13)12(14)15-19(17,18)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3,(H2,14,15).
What are the key properties of 1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine?
1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine has a molecular weight of 348.27 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-1-ethyl-2-(2-methylphenyl)sulfonylguanidine is sourced from PubChem (CID 67823463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).