2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine

C12H23BrN2O3S — CID 81212973

IUPAC2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine
SMILESCS(=O)(=O)N1CCCC(CN2CCOC(CBr)C2)C1
InChIInChI=1S/C12H23BrN2O3S/c1-19(16,17)15-4-2-3-11(9-15)8-14-5-6-18-12(7-13)10-14/h11-12H,2-10H2,1H3
InChIKeyQLWDGUJTKBNMGV-UHFFFAOYSA-N
MW355.30 g/mol
LogP0.75
Rot. Bonds4

About 2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine

2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine (PubChem CID 81212973) has the molecular formula C12H23BrN2O3S and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine
PubChem CID81212973
Molecular FormulaC12H23BrN2O3S
Molecular Weight355.30 g/mol
Exact Mass354.06
IUPAC Name2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine
SMILESCS(=O)(=O)N1CCCC(CN2CCOC(CBr)C2)C1
InChIInChI=1S/C12H23BrN2O3S/c1-19(16,17)15-4-2-3-11(9-15)8-14-5-6-18-12(7-13)10-14/h11-12H,2-10H2,1H3
InChIKeyQLWDGUJTKBNMGV-UHFFFAOYSA-N
XLogP0.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-(cyclopentylmethyl)morpholine
CID 81212858
3-[[2-(bromomethyl)pyrrolidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 80676287
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918136
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
CID 119924247
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-3-amine
CID 79612398
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79612897
3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838284
[6,6-dimethyl-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholin-2-yl]methanol
CID 114779947

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine?
The IUPAC name of 2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine (CID 81212973) is 2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine.
What is the SMILES notation for 2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine?
The canonical SMILES for 2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine is CS(=O)(=O)N1CCCC(CN2CCOC(CBr)C2)C1.
What is the InChIKey of 2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine?
The InChIKey is QLWDGUJTKBNMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O3S/c1-19(16,17)15-4-2-3-11(9-15)8-14-5-6-18-12(7-13)10-14/h11-12H,2-10H2,1H3.
What are the key properties of 2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine?
2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine has a molecular weight of 355.30 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]morpholine is sourced from PubChem (CID 81212973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).