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

C28H36N4O4S2 — CID 53320982

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one
SMILESCCCCCCCS(=O)c1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C28H36N4O4S2/c1-2-3-4-5-12-21-37(34)27-26(22-29-32(28(27)33)25-15-10-7-11-16-25)30-17-19-31(20-18-30)38(35,36)23-24-13-8-6-9-14-24/h6-11,13-16,22H,2-5,12,17-21,23H2,1H3
InChIKeyMXGOCUVMYFAMEX-UHFFFAOYSA-N
MW556.75 g/mol
LogP3.96
Rot. Bonds12

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

5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one (PubChem CID 53320982) has the molecular formula C28H36N4O4S2 and a molecular weight of 556.75 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one
PubChem CID53320982
Molecular FormulaC28H36N4O4S2
Molecular Weight556.75 g/mol
Exact Mass556.22
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one
SMILESCCCCCCCS(=O)c1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C28H36N4O4S2/c1-2-3-4-5-12-21-37(34)27-26(22-29-32(28(27)33)25-15-10-7-11-16-25)30-17-19-31(20-18-30)38(35,36)23-24-13-8-6-9-14-24/h6-11,13-16,22H,2-5,12,17-21,23H2,1H3
InChIKeyMXGOCUVMYFAMEX-UHFFFAOYSA-N
XLogP3.96
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.75
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}-2-phenylpyridazin-3(2H)-one
CID 1505118
5-(benzylsulfanyl)-4-(methylsulfanyl)-2-phenyl-3(2H)-pyridazinone
CID 851028
5-(4-Benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one
CID 53317050
5-(4-Benzylsulfonylpiperazin-1-yl)-4-heptyl-2-phenylpyridazin-3-one
CID 53319680
5-(4-Benzylsulfonylpiperazin-1-yl)-4-cyclohexyl-2-phenylpyridazin-3-one
CID 53320267
5-(4-Benzylsulfonylpiperazin-1-yl)-4-(3-ethoxypropylamino)-2-phenylpyridazin-3-one
CID 53320981
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-Benzylsulfonylpiperazin-1-yl)-4-(4-fluorophenyl)-2-phenyl-pyridazin-3-one
CID 54583767
4,5-Bis(benzylthio)-2-phenyl-3(2H)-pyridazinone
CID 414858
5-(4-Benzylsulfonylpiperazin-1-yl)-4-heptylsulfonyl-2-phenylpyridazin-3-one
CID 53320983

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one (CID 53320982) is 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one is CCCCCCCS(=O)c1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one?
The InChIKey is MXGOCUVMYFAMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S2/c1-2-3-4-5-12-21-37(34)27-26(22-29-32(28(27)33)25-15-10-7-11-16-25)30-17-19-31(20-18-30)38(35,36)23-24-13-8-6-9-14-24/h6-11,13-16,22H,2-5,12,17-21,23H2,1H3.
What are the key properties of 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one has a molecular weight of 556.75 g/mol, XLogP of 3.96, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfinyl-2-phenylpyridazin-3-one is sourced from PubChem (CID 53320982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).