4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione

C14H17ClN2O4S — CID 146386505

IUPAC4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)C(CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O4S/c1-3-11-13(18)16-14(19)12(4-2)17(11)22(20,21)10-7-5-9(15)6-8-10/h5-8,11-12H,3-4H2,1-2H3,(H,16,18,19)
InChIKeyHBAXYIBJCNLGPU-UHFFFAOYSA-N
MW344.82 g/mol
LogP1.54
Rot. Bonds4

About 4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione

4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione (PubChem CID 146386505) has the molecular formula C14H17ClN2O4S and a molecular weight of 344.82 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione
PubChem CID146386505
Molecular FormulaC14H17ClN2O4S
Molecular Weight344.82 g/mol
Exact Mass344.06
IUPAC Name4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)C(CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O4S/c1-3-11-13(18)16-14(19)12(4-2)17(11)22(20,21)10-7-5-9(15)6-8-10/h5-8,11-12H,3-4H2,1-2H3,(H,16,18,19)
InChIKeyHBAXYIBJCNLGPU-UHFFFAOYSA-N
XLogP1.54
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 51.54
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-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione (CID 146386505) is 4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)C(CC)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione?
The InChIKey is HBAXYIBJCNLGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4S/c1-3-11-13(18)16-14(19)12(4-2)17(11)22(20,21)10-7-5-9(15)6-8-10/h5-8,11-12H,3-4H2,1-2H3,(H,16,18,19).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione?
4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione has a molecular weight of 344.82 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-3,5-diethylpiperazine-2,6-dione is sourced from PubChem (CID 146386505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).