4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine

C13H18BrNO3S — CID 65482577

IUPAC4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(CBr)cc2)CC(C)O1
InChIInChI=1S/C13H18BrNO3S/c1-10-8-15(9-11(2)18-10)19(16,17)13-5-3-12(7-14)4-6-13/h3-6,10-11H,7-9H2,1-2H3
InChIKeySXGPAXOAKPZYAR-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.38
Rot. Bonds3

About 4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine

4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 65482577) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
PubChem CID65482577
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
SMILESCC1CN(S(=O)(=O)c2ccc(CBr)cc2)CC(C)O1
InChIInChI=1S/C13H18BrNO3S/c1-10-8-15(9-11(2)18-10)19(16,17)13-5-3-12(7-14)4-6-13/h3-6,10-11H,7-9H2,1-2H3
InChIKeySXGPAXOAKPZYAR-UHFFFAOYSA-N
XLogP2.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Related Compounds

2,6-dimethyl-4-[4-(2-methylpropyl)phenyl]sulfonylmorpholine
CID 17375832
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzenesulfonamide
CID 788068
(2R,6S)-4-[4-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]phenyl]sulfonyl-2,6-dimethylmorpholine
CID 26833180
2,6-dimethyl-4-(4-phenylphenyl)sulfonylmorpholine
CID 3274124
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
[4-(4-ethylphenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102934850
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-methylphenyl)methyl]aniline
CID 110826197
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
(2R,6S)-2,6-dimethyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]sulfonylmorpholine
CID 161233704
4-(4-cyclohexylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2932492
(2R,6S)-4-(3,4-difluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2142612
7-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylfluoren-9-one
CID 92853527

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine (CID 65482577) is 4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine is CC1CN(S(=O)(=O)c2ccc(CBr)cc2)CC(C)O1.
What is the InChIKey of 4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is SXGPAXOAKPZYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-8-15(9-11(2)18-10)19(16,17)13-5-3-12(7-14)4-6-13/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine?
4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 348.26 g/mol, XLogP of 2.38, 3 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-2,6-dimethylmorpholine is sourced from PubChem (CID 65482577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).