4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione

C14H15ClN2O3S — CID 66075177

IUPAC4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCSc1ccc(Cl)c(C(=O)N2CC(=O)NC(=O)C2(C)C)c1
InChIInChI=1S/C14H15ClN2O3S/c1-14(2)13(20)16-11(18)7-17(14)12(19)9-6-8(21-3)4-5-10(9)15/h4-6H,7H2,1-3H3,(H,16,18,20)
InChIKeyCZKVGAKRWFKVNM-UHFFFAOYSA-N
MW326.81 g/mol
LogP1.94
Rot. Bonds2

About 4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione

4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66075177) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is 4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID66075177
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Name4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCSc1ccc(Cl)c(C(=O)N2CC(=O)NC(=O)C2(C)C)c1
InChIInChI=1S/C14H15ClN2O3S/c1-14(2)13(20)16-11(18)7-17(14)12(19)9-6-8(21-3)4-5-10(9)15/h4-6H,7H2,1-3H3,(H,16,18,20)
InChIKeyCZKVGAKRWFKVNM-UHFFFAOYSA-N
XLogP1.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 51.94
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-chloro-5-methylsulfanylbenzoyl)piperazine-2,6-dione
CID 66083196
4-(4-bromo-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66075932
4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 114923959
4-(3,5-dichloro-2-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66075733
4-(4-amino-3,5-dichlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 82813797
4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 103209286
4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 115930586
4-(5-bromo-2-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074554
4-(3-chloro-5-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 81324047
4-(5-chlorofuran-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074370
(2-chloro-5-methylsulfanylphenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103727239
(2-chloro-5-methylsulfanylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone
CID 63872143

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione (CID 66075177) is 4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione is CSc1ccc(Cl)c(C(=O)N2CC(=O)NC(=O)C2(C)C)c1.
What is the InChIKey of 4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is CZKVGAKRWFKVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-14(2)13(20)16-11(18)7-17(14)12(19)9-6-8(21-3)4-5-10(9)15/h4-6H,7H2,1-3H3,(H,16,18,20).
What are the key properties of 4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione?
4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 326.81 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylsulfanylbenzoyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66075177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).