1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide

C5H6ClN3O3S — CID 116787514

IUPAC1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide
SMILESO=c1ccc(NS(=O)(=O)CCl)n[nH]1
InChIInChI=1S/C5H6ClN3O3S/c6-3-13(11,12)9-4-1-2-5(10)8-7-4/h1-2H,3H2,(H,7,9)(H,8,10)
InChIKeyGVQSWPAFIYTAKD-UHFFFAOYSA-N
MW223.64 g/mol
LogP-0.29
Rot. Bonds3

About 1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide

1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide (PubChem CID 116787514) has the molecular formula C5H6ClN3O3S and a molecular weight of 223.64 g/mol. Its IUPAC name is 1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide
PubChem CID116787514
Molecular FormulaC5H6ClN3O3S
Molecular Weight223.64 g/mol
Exact Mass222.98
IUPAC Name1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide
SMILESO=c1ccc(NS(=O)(=O)CCl)n[nH]1
InChIInChI=1S/C5H6ClN3O3S/c6-3-13(11,12)9-4-1-2-5(10)8-7-4/h1-2H,3H2,(H,7,9)(H,8,10)
InChIKeyGVQSWPAFIYTAKD-UHFFFAOYSA-N
XLogP-0.29
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.64
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
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 1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide?
The IUPAC name of 1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide (CID 116787514) is 1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide is O=c1ccc(NS(=O)(=O)CCl)n[nH]1.
What is the InChIKey of 1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide?
The InChIKey is GVQSWPAFIYTAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O3S/c6-3-13(11,12)9-4-1-2-5(10)8-7-4/h1-2H,3H2,(H,7,9)(H,8,10).
What are the key properties of 1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide?
1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide has a molecular weight of 223.64 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(6-oxo-1H-pyridazin-3-yl)methanesulfonamide is sourced from PubChem (CID 116787514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).