4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine

C13H16Br2FNO3S — CID 114781861

IUPAC4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine
SMILESCC1(C)CN(S(=O)(=O)c2ccc(Br)cc2F)CC(CBr)O1
InChIInChI=1S/C13H16Br2FNO3S/c1-13(2)8-17(7-10(6-14)20-13)21(18,19)12-4-3-9(15)5-11(12)16/h3-5,10H,6-8H2,1-2H3
InChIKeyYFFSJRDDXDGBDL-UHFFFAOYSA-N
MW445.15 g/mol
LogP3.15
Rot. Bonds3

About 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine

4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine (PubChem CID 114781861) has the molecular formula C13H16Br2FNO3S and a molecular weight of 445.15 g/mol. Its IUPAC name is 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine
PubChem CID114781861
Molecular FormulaC13H16Br2FNO3S
Molecular Weight445.15 g/mol
Exact Mass442.92
IUPAC Name4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine
SMILESCC1(C)CN(S(=O)(=O)c2ccc(Br)cc2F)CC(CBr)O1
InChIInChI=1S/C13H16Br2FNO3S/c1-13(2)8-17(7-10(6-14)20-13)21(18,19)12-4-3-9(15)5-11(12)16/h3-5,10H,6-8H2,1-2H3
InChIKeyYFFSJRDDXDGBDL-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.15
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-bromo-2-fluorophenyl)sulfonyl-2-(bromomethyl)-6-methylmorpholine
CID 102938147
6-(bromomethyl)-4-(3-fluorophenyl)sulfonyl-2,2-dimethylmorpholine
CID 114781838
6-(bromomethyl)-4-(5-bromothiophen-2-yl)sulfonyl-2,2-dimethylmorpholine
CID 114781871
(6S)-4-(2-fluorophenyl)sulfonyl-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 129345493
4-(2,5-difluorophenyl)sulfonyl-6-(methoxymethyl)-2,2-dimethylmorpholine
CID 128975324
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 116528265
4-(4-bromo-2-fluorophenyl)sulfonyl-1,2,6-trimethylpiperazine
CID 114389646
[1-(4-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 116527858
[4-(2,4-dimethylphenyl)sulfonyl-6,6-dimethylmorpholin-2-yl]methanamine
CID 114782183
5-(4-bromo-2-fluorophenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 116527932
[4-(5-chloro-2-methylphenyl)sulfonyl-6,6-dimethylmorpholin-2-yl]methanol
CID 114779155
[4-(2,5-dimethylphenyl)sulfonyl-6,6-dimethylmorpholin-2-yl]methanamine
CID 114782154

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine?
The IUPAC name of 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine (CID 114781861) is 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine.
What is the SMILES notation for 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine?
The canonical SMILES for 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine is CC1(C)CN(S(=O)(=O)c2ccc(Br)cc2F)CC(CBr)O1.
What is the InChIKey of 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine?
The InChIKey is YFFSJRDDXDGBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2FNO3S/c1-13(2)8-17(7-10(6-14)20-13)21(18,19)12-4-3-9(15)5-11(12)16/h3-5,10H,6-8H2,1-2H3.
What are the key properties of 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine?
4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine has a molecular weight of 445.15 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine is sourced from PubChem (CID 114781861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).