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

C25H30N4O5S — CID 53322323

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one
SMILESCCOCCOc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C25H30N4O5S/c1-2-33-17-18-34-24-23(19-26-29(25(24)30)22-11-7-4-8-12-22)27-13-15-28(16-14-27)35(31,32)20-21-9-5-3-6-10-21/h3-12,19H,2,13-18,20H2,1H3
InChIKeyXNZIFXFXKFOZAJ-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.30
Rot. Bonds10

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

5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one (PubChem CID 53322323) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one
PubChem CID53322323
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one
SMILESCCOCCOc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C25H30N4O5S/c1-2-33-17-18-34-24-23(19-26-29(25(24)30)22-11-7-4-8-12-22)27-13-15-28(16-14-27)35(31,32)20-21-9-5-3-6-10-21/h3-12,19H,2,13-18,20H2,1H3
InChIKeyXNZIFXFXKFOZAJ-UHFFFAOYSA-N
XLogP2.30
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.30
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)-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one (CID 53322323) is 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one is CCOCCOc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one?
The InChIKey is XNZIFXFXKFOZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-2-33-17-18-34-24-23(19-26-29(25(24)30)22-11-7-4-8-12-22)27-13-15-28(16-14-27)35(31,32)20-21-9-5-3-6-10-21/h3-12,19H,2,13-18,20H2,1H3.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenylpyridazin-3-one has a molecular weight of 498.61 g/mol, XLogP of 2.30, 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)-2-phenylpyridazin-3-one is sourced from PubChem (CID 53322323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).