4-propan-2-ylsulfonylpiperazine-2,6-dione

C7H12N2O4S — CID 66085193

IUPAC4-propan-2-ylsulfonylpiperazine-2,6-dione
SMILESCC(C)S(=O)(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C7H12N2O4S/c1-5(2)14(12,13)9-3-6(10)8-7(11)4-9/h5H,3-4H2,1-2H3,(H,8,10,11)
InChIKeyYQXHLQBDHIBQAO-UHFFFAOYSA-N
MW220.25 g/mol
LogP-1.32
Rot. Bonds2

About 4-propan-2-ylsulfonylpiperazine-2,6-dione

4-propan-2-ylsulfonylpiperazine-2,6-dione (PubChem CID 66085193) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-propan-2-ylsulfonylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-propan-2-ylsulfonylpiperazine-2,6-dione
PubChem CID66085193
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name4-propan-2-ylsulfonylpiperazine-2,6-dione
SMILESCC(C)S(=O)(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C7H12N2O4S/c1-5(2)14(12,13)9-3-6(10)8-7(11)4-9/h5H,3-4H2,1-2H3,(H,8,10,11)
InChIKeyYQXHLQBDHIBQAO-UHFFFAOYSA-N
XLogP-1.32
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonylpiperazine-2,6-dione?
The IUPAC name of 4-propan-2-ylsulfonylpiperazine-2,6-dione (CID 66085193) is 4-propan-2-ylsulfonylpiperazine-2,6-dione.
What is the SMILES notation for 4-propan-2-ylsulfonylpiperazine-2,6-dione?
The canonical SMILES for 4-propan-2-ylsulfonylpiperazine-2,6-dione is CC(C)S(=O)(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-propan-2-ylsulfonylpiperazine-2,6-dione?
The InChIKey is YQXHLQBDHIBQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-5(2)14(12,13)9-3-6(10)8-7(11)4-9/h5H,3-4H2,1-2H3,(H,8,10,11).
What are the key properties of 4-propan-2-ylsulfonylpiperazine-2,6-dione?
4-propan-2-ylsulfonylpiperazine-2,6-dione has a molecular weight of 220.25 g/mol, XLogP of -1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonylpiperazine-2,6-dione is sourced from PubChem (CID 66085193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).