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

C12H13ClN2O4S — CID 66073842

IUPAC4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClN2O4S/c1-12(2)11(17)14-10(16)7-15(12)20(18,19)9-6-4-3-5-8(9)13/h3-6H,7H2,1-2H3,(H,14,16,17)
InChIKeyUYUJVQQRTOWGSO-UHFFFAOYSA-N
MW316.77 g/mol
LogP0.77
Rot. Bonds2

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

4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66073842) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
PubChem CID66073842
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C12H13ClN2O4S/c1-12(2)11(17)14-10(16)7-15(12)20(18,19)9-6-4-3-5-8(9)13/h3-6H,7H2,1-2H3,(H,14,16,17)
InChIKeyUYUJVQQRTOWGSO-UHFFFAOYSA-N
XLogP0.77
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione (CID 66073842) is 4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is UYUJVQQRTOWGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-12(2)11(17)14-10(16)7-15(12)20(18,19)9-6-4-3-5-8(9)13/h3-6H,7H2,1-2H3,(H,14,16,17).
What are the key properties of 4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione?
4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 316.77 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66073842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).