4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione

C12H13ClN2O4S — CID 66070097

IUPAC4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O4S/c1-2-10-12(17)14-11(16)7-15(10)20(18,19)9-5-3-4-8(13)6-9/h3-6,10H,2,7H2,1H3,(H,14,16,17)
InChIKeyLPWIZYAJBTVBRX-UHFFFAOYSA-N
MW316.77 g/mol
LogP0.77
Rot. Bonds3

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

4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione (PubChem CID 66070097) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
PubChem CID66070097
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClN2O4S/c1-2-10-12(17)14-11(16)7-15(10)20(18,19)9-5-3-4-8(13)6-9/h3-6,10H,2,7H2,1H3,(H,14,16,17)
InChIKeyLPWIZYAJBTVBRX-UHFFFAOYSA-N
XLogP0.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 50.77
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-[(2-amino-4-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66069947
4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66068182
3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione
CID 66068785
4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067065
4-(5-amino-2-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66069437
1-(3-chlorophenyl)sulfonyl-2-ethylpyrrolidine
CID 110604704
4-[(4-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66068360
4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66067592
1-(3-chlorophenyl)sulfonyl-2,5-diethylpiperazine
CID 64978296
3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione
CID 77111938
4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66067127
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-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione (CID 66070097) is 4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The InChIKey is LPWIZYAJBTVBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-2-10-12(17)14-11(16)7-15(10)20(18,19)9-5-3-4-8(13)6-9/h3-6,10H,2,7H2,1H3,(H,14,16,17).
What are the key properties of 4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione has a molecular weight of 316.77 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66070097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).