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

C29H38N4O7S — CID 54585683

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one
SMILESCCOCCOc1nn(-c2ccccc2)c(=O)c(OCCOCC)c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C29H38N4O7S/c1-3-37-19-21-39-27-26(31-15-17-32(18-16-31)41(35,36)23-24-11-7-5-8-12-24)28(40-22-20-38-4-2)30-33(29(27)34)25-13-9-6-10-14-25/h5-14H,3-4,15-23H2,1-2H3
InChIKeyZMLDOJZKQYZKTJ-UHFFFAOYSA-N
MW586.71 g/mol
LogP2.72
Rot. Bonds15

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

5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one (PubChem CID 54585683) has the molecular formula C29H38N4O7S and a molecular weight of 586.71 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one
PubChem CID54585683
Molecular FormulaC29H38N4O7S
Molecular Weight586.71 g/mol
Exact Mass586.25
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one
SMILESCCOCCOc1nn(-c2ccccc2)c(=O)c(OCCOCC)c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C29H38N4O7S/c1-3-37-19-21-39-27-26(31-15-17-32(18-16-31)41(35,36)23-24-11-7-5-8-12-24)28(40-22-20-38-4-2)30-33(29(27)34)25-13-9-6-10-14-25/h5-14H,3-4,15-23H2,1-2H3
InChIKeyZMLDOJZKQYZKTJ-UHFFFAOYSA-N
XLogP2.72
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one (CID 54585683) is 5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one is CCOCCOc1nn(-c2ccccc2)c(=O)c(OCCOCC)c1N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one?
The InChIKey is ZMLDOJZKQYZKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O7S/c1-3-37-19-21-39-27-26(31-15-17-32(18-16-31)41(35,36)23-24-11-7-5-8-12-24)28(40-22-20-38-4-2)30-33(29(27)34)25-13-9-6-10-14-25/h5-14H,3-4,15-23H2,1-2H3.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one has a molecular weight of 586.71 g/mol, XLogP of 2.72, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-4,6-bis(2-ethoxyethoxy)-2-phenylpyridazin-3-one is sourced from PubChem (CID 54585683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).