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

C28H36N4O3S2 — CID 53317050

IUPAC5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one
SMILESCCCCCCCSc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C28H36N4O3S2/c1-2-3-4-5-12-21-36-27-26(22-29-32(28(27)33)25-15-10-7-11-16-25)30-17-19-31(20-18-30)37(34,35)23-24-13-8-6-9-14-24/h6-11,13-16,22H,2-5,12,17-21,23H2,1H3
InChIKeyTVJCKLPNTDOZMX-UHFFFAOYSA-N
MW540.76 g/mol
LogP4.95
Rot. Bonds12

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

5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one (PubChem CID 53317050) has the molecular formula C28H36N4O3S2 and a molecular weight of 540.76 g/mol. Its IUPAC name is 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one
PubChem CID53317050
Molecular FormulaC28H36N4O3S2
Molecular Weight540.76 g/mol
Exact Mass540.22
IUPAC Name5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one
SMILESCCCCCCCSc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O
InChIInChI=1S/C28H36N4O3S2/c1-2-3-4-5-12-21-36-27-26(22-29-32(28(27)33)25-15-10-7-11-16-25)30-17-19-31(20-18-30)37(34,35)23-24-13-8-6-9-14-24/h6-11,13-16,22H,2-5,12,17-21,23H2,1H3
InChIKeyTVJCKLPNTDOZMX-UHFFFAOYSA-N
XLogP4.95
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.76
LogP ≤ 54.95
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one?
The IUPAC name of 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one (CID 53317050) is 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one?
The canonical SMILES for 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one is CCCCCCCSc1c(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cnn(-c2ccccc2)c1=O.
What is the InChIKey of 5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one?
The InChIKey is TVJCKLPNTDOZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S2/c1-2-3-4-5-12-21-36-27-26(22-29-32(28(27)33)25-15-10-7-11-16-25)30-17-19-31(20-18-30)37(34,35)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-heptylsulfanyl-2-phenylpyridazin-3-one?
5-(4-benzylsulfonylpiperazin-1-yl)-4-heptylsulfanyl-2-phenylpyridazin-3-one has a molecular weight of 540.76 g/mol, XLogP of 4.95, 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-heptylsulfanyl-2-phenylpyridazin-3-one is sourced from PubChem (CID 53317050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).