2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone

C9H9BrClNO3S — CID 121320668

IUPAC2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone
SMILESCCS(=O)(=O)c1cc(Cl)cnc1C(=O)CBr
InChIInChI=1S/C9H9BrClNO3S/c1-2-16(14,15)8-3-6(11)5-12-9(8)7(13)4-10/h3,5H,2,4H2,1H3
InChIKeyDEUMLVFBXNNCCC-UHFFFAOYSA-N
MW326.60 g/mol
LogP2.11
Rot. Bonds4

About 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone

2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone (PubChem CID 121320668) has the molecular formula C9H9BrClNO3S and a molecular weight of 326.60 g/mol. Its IUPAC name is 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone
PubChem CID121320668
Molecular FormulaC9H9BrClNO3S
Molecular Weight326.60 g/mol
Exact Mass324.92
IUPAC Name2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone
SMILESCCS(=O)(=O)c1cc(Cl)cnc1C(=O)CBr
InChIInChI=1S/C9H9BrClNO3S/c1-2-16(14,15)8-3-6(11)5-12-9(8)7(13)4-10/h3,5H,2,4H2,1H3
InChIKeyDEUMLVFBXNNCCC-UHFFFAOYSA-N
XLogP2.11
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.60
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone?
The IUPAC name of 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone (CID 121320668) is 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone is CCS(=O)(=O)c1cc(Cl)cnc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone?
The InChIKey is DEUMLVFBXNNCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO3S/c1-2-16(14,15)8-3-6(11)5-12-9(8)7(13)4-10/h3,5H,2,4H2,1H3.
What are the key properties of 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone?
2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone has a molecular weight of 326.60 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-chloro-3-ethylsulfonyl-2-pyridinyl)ethanone is sourced from PubChem (CID 121320668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).