1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione

C15H18BrN3O5S — CID 122250144

IUPAC1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1CCS(=O)(=O)N1CC(Oc2ncccc2Br)C1
InChIInChI=1S/C15H18BrN3O5S/c16-12-3-2-6-17-15(12)24-11-9-18(10-11)25(22,23)8-7-19-13(20)4-1-5-14(19)21/h2-3,6,11H,1,4-5,7-10H2
InChIKeyQSQVFICWZHQOMQ-UHFFFAOYSA-N
MW432.30 g/mol
LogP0.78
Rot. Bonds6

About 1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione

1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione (PubChem CID 122250144) has the molecular formula C15H18BrN3O5S and a molecular weight of 432.30 g/mol. Its IUPAC name is 1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione
PubChem CID122250144
Molecular FormulaC15H18BrN3O5S
Molecular Weight432.30 g/mol
Exact Mass431.02
IUPAC Name1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1CCS(=O)(=O)N1CC(Oc2ncccc2Br)C1
InChIInChI=1S/C15H18BrN3O5S/c16-12-3-2-6-17-15(12)24-11-9-18(10-11)25(22,23)8-7-19-13(20)4-1-5-14(19)21/h2-3,6,11H,1,4-5,7-10H2
InChIKeyQSQVFICWZHQOMQ-UHFFFAOYSA-N
XLogP0.78
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione?
The IUPAC name of 1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione (CID 122250144) is 1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione?
The canonical SMILES for 1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione is O=C1CCCC(=O)N1CCS(=O)(=O)N1CC(Oc2ncccc2Br)C1.
What is the InChIKey of 1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione?
The InChIKey is QSQVFICWZHQOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O5S/c16-12-3-2-6-17-15(12)24-11-9-18(10-11)25(22,23)8-7-19-13(20)4-1-5-14(19)21/h2-3,6,11H,1,4-5,7-10H2.
What are the key properties of 1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione?
1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione has a molecular weight of 432.30 g/mol, XLogP of 0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[(3-bromo-2-pyridinyl)oxy]azetidin-1-yl]sulfonylethyl]piperidine-2,6-dione is sourced from PubChem (CID 122250144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).