2-[3-(benzenesulfonyl)propyl]pyridazin-3-one

C13H14N2O3S — CID 99844129

IUPAC2-[3-(benzenesulfonyl)propyl]pyridazin-3-one
SMILESO=c1cccnn1CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3S/c16-13-8-4-9-14-15(13)10-5-11-19(17,18)12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2
InChIKeyVSOXYJJUORVXLX-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.11
Rot. Bonds5

About 2-[3-(benzenesulfonyl)propyl]pyridazin-3-one

2-[3-(benzenesulfonyl)propyl]pyridazin-3-one (PubChem CID 99844129) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)propyl]pyridazin-3-one
PubChem CID99844129
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[3-(benzenesulfonyl)propyl]pyridazin-3-one
SMILESO=c1cccnn1CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H14N2O3S/c16-13-8-4-9-14-15(13)10-5-11-19(17,18)12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2
InChIKeyVSOXYJJUORVXLX-UHFFFAOYSA-N
XLogP1.11
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propyl]pyridazin-3-one?
The IUPAC name of 2-[3-(benzenesulfonyl)propyl]pyridazin-3-one (CID 99844129) is 2-[3-(benzenesulfonyl)propyl]pyridazin-3-one.
What is the SMILES notation for 2-[3-(benzenesulfonyl)propyl]pyridazin-3-one?
The canonical SMILES for 2-[3-(benzenesulfonyl)propyl]pyridazin-3-one is O=c1cccnn1CCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)propyl]pyridazin-3-one?
The InChIKey is VSOXYJJUORVXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c16-13-8-4-9-14-15(13)10-5-11-19(17,18)12-6-2-1-3-7-12/h1-4,6-9H,5,10-11H2.
What are the key properties of 2-[3-(benzenesulfonyl)propyl]pyridazin-3-one?
2-[3-(benzenesulfonyl)propyl]pyridazin-3-one has a molecular weight of 278.33 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)propyl]pyridazin-3-one is sourced from PubChem (CID 99844129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).