3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

C15H16BrClN4O4S — CID 25483722

IUPAC3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)=NN1
InChIInChI=1S/C15H16BrClN4O4S/c16-10-1-3-13(11(17)9-10)26(24,25)21-7-5-20(6-8-21)15(23)12-2-4-14(22)19-18-12/h1,3,9H,2,4-8H2,(H,19,22)
InChIKeyMETMMBKZLRUEMY-UHFFFAOYSA-N
MW463.74 g/mol
LogP1.20
Rot. Bonds3

About 3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one

3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 25483722) has the molecular formula C15H16BrClN4O4S and a molecular weight of 463.74 g/mol. Its IUPAC name is 3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID25483722
Molecular FormulaC15H16BrClN4O4S
Molecular Weight463.74 g/mol
Exact Mass461.98
IUPAC Name3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESO=C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)=NN1
InChIInChI=1S/C15H16BrClN4O4S/c16-10-1-3-13(11(17)9-10)26(24,25)21-7-5-20(6-8-21)15(23)12-2-4-14(22)19-18-12/h1,3,9H,2,4-8H2,(H,19,22)
InChIKeyMETMMBKZLRUEMY-UHFFFAOYSA-N
XLogP1.20
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.74
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one (CID 25483722) is 3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is O=C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)=NN1.
What is the InChIKey of 3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is METMMBKZLRUEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4O4S/c16-10-1-3-13(11(17)9-10)26(24,25)21-7-5-20(6-8-21)15(23)12-2-4-14(22)19-18-12/h1,3,9H,2,4-8H2,(H,19,22).
What are the key properties of 3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 463.74 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-2-chlorophenyl)sulfonylpiperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 25483722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).