4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione

C12H12ClFN2O4S — CID 66068182

IUPAC4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H12ClFN2O4S/c1-2-8-12(18)15-10(17)6-16(8)21(19,20)9-5-3-4-7(13)11(9)14/h3-5,8H,2,6H2,1H3,(H,15,17,18)
InChIKeyFSLJJQBLAFIRGL-UHFFFAOYSA-N
MW334.76 g/mol
LogP0.90
Rot. Bonds3

About 4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione

4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione (PubChem CID 66068182) has the molecular formula C12H12ClFN2O4S and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
PubChem CID66068182
Molecular FormulaC12H12ClFN2O4S
Molecular Weight334.76 g/mol
Exact Mass334.02
IUPAC Name4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C12H12ClFN2O4S/c1-2-8-12(18)15-10(17)6-16(8)21(19,20)9-5-3-4-7(13)11(9)14/h3-5,8H,2,6H2,1H3,(H,15,17,18)
InChIKeyFSLJJQBLAFIRGL-UHFFFAOYSA-N
XLogP0.90
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 50.90
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

4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66069437
4-[(4-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66068360
4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66070097
4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66067127
4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067321
3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione
CID 66068785
4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66067592
4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067065
2-ethyl-3,5-dioxopiperazine-1-sulfonamide
CID 66067408
[(2R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260781
4-(2,6-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069654
5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 66070031

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione (CID 66068182) is 4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The InChIKey is FSLJJQBLAFIRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O4S/c1-2-8-12(18)15-10(17)6-16(8)21(19,20)9-5-3-4-7(13)11(9)14/h3-5,8H,2,6H2,1H3,(H,15,17,18).
What are the key properties of 4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione has a molecular weight of 334.76 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66068182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).