4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione

C11H12N2O4S — CID 66062559

IUPAC4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O4S/c1-8-11(15)12-10(14)7-13(8)18(16,17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,14,15)
InChIKeyQFAFWXMJEAFYEP-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.28
Rot. Bonds2

About 4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione

4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione (PubChem CID 66062559) has the molecular formula C11H12N2O4S and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione
PubChem CID66062559
Molecular FormulaC11H12N2O4S
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H12N2O4S/c1-8-11(15)12-10(14)7-13(8)18(16,17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,14,15)
InChIKeyQFAFWXMJEAFYEP-UHFFFAOYSA-N
XLogP-0.28
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N~1~-cyclopentyl-N~2~-(phenylsulfonyl)alaninamide
CID 2957593
N-cyclopropyl-N~2~-[(4-fluorophenyl)sulfonyl]-N~2~-methylglycinamide
CID 975127
1-[N-(phenylsulfonyl)glycylglycyl]piperidine
CID 2233338
N-ethyl-N-[2-oxo-2-(piperidin-1-yl)ethyl]benzenesulfonamide
CID 2991053
4-(Toluene-4-sulfonyl)-piperazine-2,6-dione
CID 726641
4-(4-Fluorophenylsulfonyl)piperazin-2-one
CID 4320295
4-(Phenylsulfonyl)-2-piperazinone
CID 9397001
N-{2-[(phenylsulfonyl)amino]ethyl}acetamide
CID 235761
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-methylacetamide
CID 799512
2-[Ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 1258981
N-[(2S)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 2106881
N~1~-cycloheptyl-N~2~-ethyl-N~2~-(phenylsulfonyl)glycinamide
CID 2232318

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione (CID 66062559) is 4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione?
The InChIKey is QFAFWXMJEAFYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S/c1-8-11(15)12-10(14)7-13(8)18(16,17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,14,15).
What are the key properties of 4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione?
4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione has a molecular weight of 268.29 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66062559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).