3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide

C8H12ClN3O3S — CID 116787511

IUPAC3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccc(=O)[nH]n1
InChIInChI=1S/C8H12ClN3O3S/c1-6(4-9)5-16(14,15)12-7-2-3-8(13)11-10-7/h2-3,6H,4-5H2,1H3,(H,10,12)(H,11,13)
InChIKeyDZFDTNAXKNWXFQ-UHFFFAOYSA-N
MW265.72 g/mol
LogP0.39
Rot. Bonds5

About 3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide

3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide (PubChem CID 116787511) has the molecular formula C8H12ClN3O3S and a molecular weight of 265.72 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide
PubChem CID116787511
Molecular FormulaC8H12ClN3O3S
Molecular Weight265.72 g/mol
Exact Mass265.03
IUPAC Name3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccc(=O)[nH]n1
InChIInChI=1S/C8H12ClN3O3S/c1-6(4-9)5-16(14,15)12-7-2-3-8(13)11-10-7/h2-3,6H,4-5H2,1H3,(H,10,12)(H,11,13)
InChIKeyDZFDTNAXKNWXFQ-UHFFFAOYSA-N
XLogP0.39
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 50.39
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 3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide (CID 116787511) is 3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1ccc(=O)[nH]n1.
What is the InChIKey of 3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide?
The InChIKey is DZFDTNAXKNWXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O3S/c1-6(4-9)5-16(14,15)12-7-2-3-8(13)11-10-7/h2-3,6H,4-5H2,1H3,(H,10,12)(H,11,13).
What are the key properties of 3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide?
3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide has a molecular weight of 265.72 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(6-oxo-1H-pyridazin-3-yl)propane-1-sulfonamide is sourced from PubChem (CID 116787511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).