2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine

C11H14BrFN2O3S — CID 81212099

IUPAC2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C11H14BrFN2O3S/c1-8-7-18-10(3-12)6-15(8)19(16,17)11-2-9(13)4-14-5-11/h2,4-5,8,10H,3,6-7H2,1H3
InChIKeyCDZTZUSLZNNEEC-UHFFFAOYSA-N
MW353.21 g/mol
LogP1.39
Rot. Bonds3

About 2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine

2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine (PubChem CID 81212099) has the molecular formula C11H14BrFN2O3S and a molecular weight of 353.21 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine
PubChem CID81212099
Molecular FormulaC11H14BrFN2O3S
Molecular Weight353.21 g/mol
Exact Mass351.99
IUPAC Name2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine
SMILESCC1COC(CBr)CN1S(=O)(=O)c1cncc(F)c1
InChIInChI=1S/C11H14BrFN2O3S/c1-8-7-18-10(3-12)6-15(8)19(16,17)11-2-9(13)4-14-5-11/h2,4-5,8,10H,3,6-7H2,1H3
InChIKeyCDZTZUSLZNNEEC-UHFFFAOYSA-N
XLogP1.39
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine (CID 81212099) is 2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine is CC1COC(CBr)CN1S(=O)(=O)c1cncc(F)c1.
What is the InChIKey of 2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine?
The InChIKey is CDZTZUSLZNNEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O3S/c1-8-7-18-10(3-12)6-15(8)19(16,17)11-2-9(13)4-14-5-11/h2,4-5,8,10H,3,6-7H2,1H3.
What are the key properties of 2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine?
2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine has a molecular weight of 353.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-5-methylmorpholine is sourced from PubChem (CID 81212099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).