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

C6H9ClN2O4S — CID 66076429

IUPAC4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)CCl
InChIInChI=1S/C6H9ClN2O4S/c1-4-6(11)8-5(10)2-9(4)14(12,13)3-7/h4H,2-3H2,1H3,(H,8,10,11)
InChIKeyIYYWMOAFJQQMHJ-UHFFFAOYSA-N
MW240.67 g/mol
LogP-1.14
Rot. Bonds2

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

4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione (PubChem CID 66076429) has the molecular formula C6H9ClN2O4S and a molecular weight of 240.67 g/mol. Its IUPAC name is 4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione
PubChem CID66076429
Molecular FormulaC6H9ClN2O4S
Molecular Weight240.67 g/mol
Exact Mass240.00
IUPAC Name4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)CCl
InChIInChI=1S/C6H9ClN2O4S/c1-4-6(11)8-5(10)2-9(4)14(12,13)3-7/h4H,2-3H2,1H3,(H,8,10,11)
InChIKeyIYYWMOAFJQQMHJ-UHFFFAOYSA-N
XLogP-1.14
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(4,4,4-trifluorobutylsulfonyl)piperazine-2,6-dione
CID 83058096
methyl 4-(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylbutanoate
CID 66061324
N-cyclopropyl-2-methyl-3,5-dioxopiperazine-1-sulfonamide
CID 114810209
3-methyl-4-(oxan-4-ylsulfonyl)piperazine-2,6-dione
CID 66063734
4-(benzenesulfonyl)-3-methylpiperazine-2,6-dione
CID 66062559
3-methyl-4-(2-pyridin-2-ylethylsulfonyl)piperazine-2,6-dione
CID 66062199
2-[(2-methyl-3,5-dioxopiperazin-1-yl)sulfonylmethyl]benzonitrile
CID 66062183
4-(1,1-dioxothian-4-yl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66062767
4-(4-bromo-3-methylphenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66063719
4-[4-(2-aminoethyl)phenyl]sulfonyl-3-methylpiperazine-2,6-dione
CID 66075834
4-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66063341
4-[(2-chloro-4-pyridinyl)sulfonyl]-3-methylpiperazine-2,6-dione
CID 66063132

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione (CID 66076429) is 4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1S(=O)(=O)CCl.
What is the InChIKey of 4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione?
The InChIKey is IYYWMOAFJQQMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O4S/c1-4-6(11)8-5(10)2-9(4)14(12,13)3-7/h4H,2-3H2,1H3,(H,8,10,11).
What are the key properties of 4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione?
4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione has a molecular weight of 240.67 g/mol, XLogP of -1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethylsulfonyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66076429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).