1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide

C9H13BrN2O4S — CID 83085235

IUPAC1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide
SMILESCOCCn1cc(NS(=O)(=O)CBr)ccc1=O
InChIInChI=1S/C9H13BrN2O4S/c1-16-5-4-12-6-8(2-3-9(12)13)11-17(14,15)7-10/h2-3,6,11H,4-5,7H2,1H3
InChIKeyDCQJIVRUXAVXDB-UHFFFAOYSA-N
MW325.18 g/mol
LogP0.59
Rot. Bonds6

About 1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide

1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide (PubChem CID 83085235) has the molecular formula C9H13BrN2O4S and a molecular weight of 325.18 g/mol. Its IUPAC name is 1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide
PubChem CID83085235
Molecular FormulaC9H13BrN2O4S
Molecular Weight325.18 g/mol
Exact Mass323.98
IUPAC Name1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide
SMILESCOCCn1cc(NS(=O)(=O)CBr)ccc1=O
InChIInChI=1S/C9H13BrN2O4S/c1-16-5-4-12-6-8(2-3-9(12)13)11-17(14,15)7-10/h2-3,6,11H,4-5,7H2,1H3
InChIKeyDCQJIVRUXAVXDB-UHFFFAOYSA-N
XLogP0.59
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide (CID 83085235) is 1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide is COCCn1cc(NS(=O)(=O)CBr)ccc1=O.
What is the InChIKey of 1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide?
The InChIKey is DCQJIVRUXAVXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O4S/c1-16-5-4-12-6-8(2-3-9(12)13)11-17(14,15)7-10/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of 1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide?
1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide has a molecular weight of 325.18 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[1-(2-methoxyethyl)-6-oxo-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 83085235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).