4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine

C13H18BrNO3S — CID 65480190

IUPAC4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine
SMILESCCC1COCCN1S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO3S/c1-2-12-10-18-8-7-15(12)19(16,17)13-5-3-11(9-14)4-6-13/h3-6,12H,2,7-10H2,1H3
InChIKeyVNDUFZLPEUWULK-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.38
Rot. Bonds4

About 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine

4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine (PubChem CID 65480190) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine
PubChem CID65480190
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine
SMILESCCC1COCCN1S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H18BrNO3S/c1-2-12-10-18-8-7-15(12)19(16,17)13-5-3-11(9-14)4-6-13/h3-6,12H,2,7-10H2,1H3
InChIKeyVNDUFZLPEUWULK-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine?
The IUPAC name of 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine (CID 65480190) is 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine.
What is the SMILES notation for 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine?
The canonical SMILES for 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine is CCC1COCCN1S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine?
The InChIKey is VNDUFZLPEUWULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-2-12-10-18-8-7-15(12)19(16,17)13-5-3-11(9-14)4-6-13/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine?
4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine has a molecular weight of 348.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)phenyl]sulfonyl-3-ethylmorpholine is sourced from PubChem (CID 65480190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).