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

C26H33N5O4S — CID 53320981

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one
SMILESCCOCCCNc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C26H33N5O4S/c1-2-35-19-9-14-27-25-24(20-28-31(26(25)32)23-12-7-4-8-13-23)29-15-17-30(18-16-29)36(33,34)21-22-10-5-3-6-11-22/h3-8,10-13,20,27H,2,9,14-19,21H2,1H3
InChIKeyNKAHVNIWQOFVPE-UHFFFAOYSA-N
MW511.65 g/mol
LogP2.72
Rot. Bonds11

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

5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one (PubChem CID 53320981) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one
PubChem CID53320981
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one
SMILESCCOCCCNc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C26H33N5O4S/c1-2-35-19-9-14-27-25-24(20-28-31(26(25)32)23-12-7-4-8-13-23)29-15-17-30(18-16-29)36(33,34)21-22-10-5-3-6-11-22/h3-8,10-13,20,27H,2,9,14-19,21H2,1H3
InChIKeyNKAHVNIWQOFVPE-UHFFFAOYSA-N
XLogP2.72
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one
CID 53317050
5-[(3R)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one
CID 53318338
5-(4-Benzylsulfonylpiperazin-1-yl)-4-heptyl-2-phenylpyridazin-3-one
CID 53319680
5-(4-Benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-2-phenyl-pyridazin-3-one
CID 53322323
5-(4-Benzylsulfonylpiperazin-1-yl)-4-morpholino-2-phenyl-pyridazin-3-one
CID 53324961
5-(4-Benzylsulfonylpiperazin-1-yl)-4-heptoxy-2-phenylpyridazin-3-one
CID 53326259
5-(4-Benzylsulfonyl-2-methylpiperazin-1-yl)-4-cyclohexyloxy-2-phenylpyridazin-3-one
CID 53326260
5-[(3S)-4-benzylsulfonyl-3-methylpiperazin-1-yl]-4-cyclohexyloxy-2-phenylpyridazin-3-one
CID 53326261
5-(4-Benzylsulfonylpiperazin-1-yl)-4-(2-ethoxyethoxy)-6-methyl-2-phenyl-pyridazin-3-one
CID 54585682
5-(4-Benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one
CID 53320982
5-(4-Benzylsulfonylpiperazin-1-yl)-4-heptylsulfonyl-2-phenylpyridazin-3-one
CID 53320983
5-[4-[(3-Aminophenyl)methylsulfonyl]piperazin-1-yl]-2-(3,5-difluorophenyl)-4-(2,2-dimethylpropoxy)pyridazin-3-one
CID 25069555

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one (CID 53320981) is 5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one is CCOCCCNc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one?
The InChIKey is NKAHVNIWQOFVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-2-35-19-9-14-27-25-24(20-28-31(26(25)32)23-12-7-4-8-13-23)29-15-17-30(18-16-29)36(33,34)21-22-10-5-3-6-11-22/h3-8,10-13,20,27H,2,9,14-19,21H2,1H3.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one has a molecular weight of 511.65 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one is sourced from PubChem (CID 53320981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).