5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one

C26H32N4O5S — CID 54585682

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one
SMILESCCOCCOc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)nn(-c2ccccc2)c1=O
InChIInChI=1S/C26H32N4O5S/c1-3-34-18-19-35-25-24(21(2)27-30(26(25)31)23-12-8-5-9-13-23)28-14-16-29(17-15-28)36(32,33)20-22-10-6-4-7-11-22/h4-13H,3,14-20H2,1-2H3
InChIKeyJQOOHBVBURATRC-UHFFFAOYSA-N
MW512.63 g/mol
LogP2.61
Rot. Bonds10

About 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one

5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one (PubChem CID 54585682) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one
PubChem CID54585682
Molecular FormulaC26H32N4O5S
Molecular Weight512.63 g/mol
Exact Mass512.21
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one
SMILESCCOCCOc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)nn(-c2ccccc2)c1=O
InChIInChI=1S/C26H32N4O5S/c1-3-34-18-19-35-25-24(21(2)27-30(26(25)31)23-12-8-5-9-13-23)28-14-16-29(17-15-28)36(32,33)20-22-10-6-4-7-11-22/h4-13H,3,14-20H2,1-2H3
InChIKeyJQOOHBVBURATRC-UHFFFAOYSA-N
XLogP2.61
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one (CID 54585682) is 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one is CCOCCOc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(C)nn(-c2ccccc2)c1=O.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one?
The InChIKey is JQOOHBVBURATRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-3-34-18-19-35-25-24(21(2)27-30(26(25)31)23-12-8-5-9-13-23)28-14-16-29(17-15-28)36(32,33)20-22-10-6-4-7-11-22/h4-13H,3,14-20H2,1-2H3.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one has a molecular weight of 512.63 g/mol, XLogP of 2.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenylpyridazin-3-one is sourced from PubChem (CID 54585682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).