3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one

C22H24N4O3S — CID 46270705

IUPAC3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)c(=O)[nH]n1
InChIInChI=1S/C22H24N4O3S/c1-17-15-19(22(27)24-23-17)16-18-7-9-21(10-8-18)30(28,29)26-13-11-25(12-14-26)20-5-3-2-4-6-20/h2-10,15H,11-14,16H2,1H3,(H,24,27)
InChIKeyGYMSFOOJEZDIJA-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.18
Rot. Bonds5

About 3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one

3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one (PubChem CID 46270705) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one
PubChem CID46270705
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one
SMILESCc1cc(Cc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)c(=O)[nH]n1
InChIInChI=1S/C22H24N4O3S/c1-17-15-19(22(27)24-23-17)16-18-7-9-21(10-8-18)30(28,29)26-13-11-25(12-14-26)20-5-3-2-4-6-20/h2-10,15H,11-14,16H2,1H3,(H,24,27)
InChIKeyGYMSFOOJEZDIJA-UHFFFAOYSA-N
XLogP2.18
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one (CID 46270705) is 3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one is Cc1cc(Cc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2)c(=O)[nH]n1.
What is the InChIKey of 3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one?
The InChIKey is GYMSFOOJEZDIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-17-15-19(22(27)24-23-17)16-18-7-9-21(10-8-18)30(28,29)26-13-11-25(12-14-26)20-5-3-2-4-6-20/h2-10,15H,11-14,16H2,1H3,(H,24,27).
What are the key properties of 3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one?
3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one has a molecular weight of 424.53 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(4-phenylpiperazin-1-yl)sulfonylphenyl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 46270705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).