2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine

C12H17BrN2O3S — CID 81211924

IUPAC2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine
SMILESO=S(=O)(CCc1ccncc1)N1CCOC(CBr)C1
InChIInChI=1S/C12H17BrN2O3S/c13-9-12-10-15(6-7-18-12)19(16,17)8-3-11-1-4-14-5-2-11/h1-2,4-5,12H,3,6-10H2
InChIKeyHFXGPAHONITCCC-UHFFFAOYSA-N
MW349.25 g/mol
LogP1.05
Rot. Bonds5

About 2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine

2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine (PubChem CID 81211924) has the molecular formula C12H17BrN2O3S and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine
PubChem CID81211924
Molecular FormulaC12H17BrN2O3S
Molecular Weight349.25 g/mol
Exact Mass348.01
IUPAC Name2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine
SMILESO=S(=O)(CCc1ccncc1)N1CCOC(CBr)C1
InChIInChI=1S/C12H17BrN2O3S/c13-9-12-10-15(6-7-18-12)19(16,17)8-3-11-1-4-14-5-2-11/h1-2,4-5,12H,3,6-10H2
InChIKeyHFXGPAHONITCCC-UHFFFAOYSA-N
XLogP1.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 51.05
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-(2-phenylethylsulfonyl)morpholine
CID 81211671
2-benzyl-4-(2-phenylethylsulfonyl)morpholine
CID 110643972
4-(2-pyrrolidin-1-ylsulfonylethyl)pyridine
CID 62732930
2-(bromomethyl)-4-butylsulfonylmorpholine
CID 81212170
1-(2-pyridin-4-ylethylsulfonyl)azetidin-3-ol
CID 63106804
2-(bromomethyl)-4-(3,3-dimethylbutylsulfonyl)morpholine
CID 103521773
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine
CID 110224483
1-(2-pyridin-4-ylethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63032884
(2R)-2-methyl-4-(2-phenylethylsulfonyl)morpholine
CID 51710241
2-(bromomethyl)-4-(1H-pyrazol-5-ylsulfonyl)morpholine
CID 102694002
1-(2-pyridin-4-ylethylsulfonyl)piperidine-3-carbaldehyde
CID 63845727
2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-(2-pyridin-4-ylethylsulfonyl)morpholine
CID 46956767

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
The IUPAC name of 2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine (CID 81211924) is 2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine.
What is the SMILES notation for 2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
The canonical SMILES for 2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine is O=S(=O)(CCc1ccncc1)N1CCOC(CBr)C1.
What is the InChIKey of 2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
The InChIKey is HFXGPAHONITCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3S/c13-9-12-10-15(6-7-18-12)19(16,17)8-3-11-1-4-14-5-2-11/h1-2,4-5,12H,3,6-10H2.
What are the key properties of 2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine?
2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine has a molecular weight of 349.25 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-(2-pyridin-4-ylethylsulfonyl)morpholine is sourced from PubChem (CID 81211924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).