3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

C18H17ClN4O3S2 — CID 20923026

IUPAC3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)s2)n[nH]1
InChIInChI=1S/C18H17ClN4O3S2/c19-13-2-1-3-14(12-13)22-8-10-23(11-9-22)28(25,26)18-7-5-16(27-18)15-4-6-17(24)21-20-15/h1-7,12H,8-11H2,(H,21,24)
InChIKeyYAHXBOVDABEZLL-UHFFFAOYSA-N
MW436.95 g/mol
LogP2.66
Rot. Bonds4

About 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one

3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20923026) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20923026
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC Name3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)s2)n[nH]1
InChIInChI=1S/C18H17ClN4O3S2/c19-13-2-1-3-14(12-13)22-8-10-23(11-9-22)28(25,26)18-7-5-16(27-18)15-4-6-17(24)21-20-15/h1-7,12H,8-11H2,(H,21,24)
InChIKeyYAHXBOVDABEZLL-UHFFFAOYSA-N
XLogP2.66
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one (CID 20923026) is 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)s2)n[nH]1.
What is the InChIKey of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is YAHXBOVDABEZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c19-13-2-1-3-14(12-13)22-8-10-23(11-9-22)28(25,26)18-7-5-16(27-18)15-4-6-17(24)21-20-15/h1-7,12H,8-11H2,(H,21,24).
What are the key properties of 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 436.95 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonylthiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20923026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).