4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one

C20H24N4O4S2 — CID 10275584

IUPAC4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one
SMILESCS(=O)(=O)SCCCC(=O)N1CCN(C(=O)c2ccc(-c3ccccn3)nc2)CC1
InChIInChI=1S/C20H24N4O4S2/c1-30(27,28)29-14-4-6-19(25)23-10-12-24(13-11-23)20(26)16-7-8-18(22-15-16)17-5-2-3-9-21-17/h2-3,5,7-9,15H,4,6,10-14H2,1H3
InChIKeyVMFXMWSQELTNHW-UHFFFAOYSA-N
MW448.57 g/mol
LogP1.90
Rot. Bonds7

About 4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one

4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one (PubChem CID 10275584) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one
PubChem CID10275584
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one
SMILESCS(=O)(=O)SCCCC(=O)N1CCN(C(=O)c2ccc(-c3ccccn3)nc2)CC1
InChIInChI=1S/C20H24N4O4S2/c1-30(27,28)29-14-4-6-19(25)23-10-12-24(13-11-23)20(26)16-7-8-18(22-15-16)17-5-2-3-9-21-17/h2-3,5,7-9,15H,4,6,10-14H2,1H3
InChIKeyVMFXMWSQELTNHW-UHFFFAOYSA-N
XLogP1.90
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one (CID 10275584) is 4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one is CS(=O)(=O)SCCCC(=O)N1CCN(C(=O)c2ccc(-c3ccccn3)nc2)CC1.
What is the InChIKey of 4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one?
The InChIKey is VMFXMWSQELTNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c1-30(27,28)29-14-4-6-19(25)23-10-12-24(13-11-23)20(26)16-7-8-18(22-15-16)17-5-2-3-9-21-17/h2-3,5,7-9,15H,4,6,10-14H2,1H3.
What are the key properties of 4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one?
4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one has a molecular weight of 448.57 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonylsulfanyl-1-[4-(6-pyridin-2-ylpyridine-3-carbonyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 10275584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).