3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide

C15H13ClFN5O3S — CID 56765836

IUPAC3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide
SMILESO=c1ccc(-n2cccn2)nn1CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFN5O3S/c16-12-10-11(2-3-13(12)17)26(24,25)19-7-9-22-15(23)5-4-14(20-22)21-8-1-6-18-21/h1-6,8,10,19H,7,9H2
InChIKeyLEGYICDGABDEGH-UHFFFAOYSA-N
MW397.82 g/mol
LogP1.20
Rot. Bonds6

About 3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide

3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 56765836) has the molecular formula C15H13ClFN5O3S and a molecular weight of 397.82 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide
PubChem CID56765836
Molecular FormulaC15H13ClFN5O3S
Molecular Weight397.82 g/mol
Exact Mass397.04
IUPAC Name3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide
SMILESO=c1ccc(-n2cccn2)nn1CCNS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFN5O3S/c16-12-10-11(2-3-13(12)17)26(24,25)19-7-9-22-15(23)5-4-14(20-22)21-8-1-6-18-21/h1-6,8,10,19H,7,9H2
InChIKeyLEGYICDGABDEGH-UHFFFAOYSA-N
XLogP1.20
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide (CID 56765836) is 3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide is O=c1ccc(-n2cccn2)nn1CCNS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is LEGYICDGABDEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN5O3S/c16-12-10-11(2-3-13(12)17)26(24,25)19-7-9-22-15(23)5-4-14(20-22)21-8-1-6-18-21/h1-6,8,10,19H,7,9H2.
What are the key properties of 3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 397.82 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 56765836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).