4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine

C13H25BrN2O3S — CID 114781878

IUPAC4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine
SMILESCC1(C)CN(S(=O)(=O)N2CCCCCC2)CC(CBr)O1
InChIInChI=1S/C13H25BrN2O3S/c1-13(2)11-16(10-12(9-14)19-13)20(17,18)15-7-5-3-4-6-8-15/h12H,3-11H2,1-2H3
InChIKeyCASSRUZXAINJNJ-UHFFFAOYSA-N
MW369.33 g/mol
LogP1.98
Rot. Bonds3

About 4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine

4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine (PubChem CID 114781878) has the molecular formula C13H25BrN2O3S and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine
PubChem CID114781878
Molecular FormulaC13H25BrN2O3S
Molecular Weight369.33 g/mol
Exact Mass368.08
IUPAC Name4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine
SMILESCC1(C)CN(S(=O)(=O)N2CCCCCC2)CC(CBr)O1
InChIInChI=1S/C13H25BrN2O3S/c1-13(2)11-16(10-12(9-14)19-13)20(17,18)15-7-5-3-4-6-8-15/h12H,3-11H2,1-2H3
InChIKeyCASSRUZXAINJNJ-UHFFFAOYSA-N
XLogP1.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 51.98
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

6-(bromomethyl)-2,2-dimethyl-4-piperidin-1-ylsulfonylmorpholine
CID 114781805
6-(bromomethyl)-2,2-dimethyl-4-(2-methylpropylsulfonyl)morpholine
CID 114781810
6-(bromomethyl)-2,2-dimethyl-4-(oxolan-2-ylmethylsulfonyl)morpholine
CID 114781881
6-(bromomethyl)-4-(5-bromothiophen-2-yl)sulfonyl-2,2-dimethylmorpholine
CID 114781871
4-(4-bromo-2-fluorophenyl)sulfonyl-6-(bromomethyl)-2,2-dimethylmorpholine
CID 114781861
(4-cyclohexylsulfonyl-6,6-dimethylmorpholin-2-yl)methanamine
CID 114782156
4-tert-butylsulfonyl-6-(chloromethyl)-2,2-dimethylmorpholine
CID 114781769
6-(bromomethyl)-2,2-dimethyl-4-(2-methylpropyl)morpholine
CID 114780738
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,2,6-trimethylmorpholine
CID 71885008
6-(chloromethyl)-4-(2-chlorophenyl)sulfonyl-2,2-dimethylmorpholine
CID 114781760
6-(chloromethyl)-4-(cyclopropylmethylsulfonyl)-2,2-dimethylmorpholine
CID 114781770

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine (CID 114781878) is 4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine is CC1(C)CN(S(=O)(=O)N2CCCCCC2)CC(CBr)O1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine?
The InChIKey is CASSRUZXAINJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2O3S/c1-13(2)11-16(10-12(9-14)19-13)20(17,18)15-7-5-3-4-6-8-15/h12H,3-11H2,1-2H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine?
4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine has a molecular weight of 369.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-6-(bromomethyl)-2,2-dimethylmorpholine is sourced from PubChem (CID 114781878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).