2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone

C16H20Cl2N2O3S — CID 84855092

IUPAC2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H20Cl2N2O3S/c17-14-2-1-3-15(18)13(14)10-16(21)20-7-5-19(6-8-20)12-4-9-24(22,23)11-12/h1-3,12H,4-11H2
InChIKeyOMUNGYOSRAGELV-UHFFFAOYSA-N
MW391.32 g/mol
LogP1.87
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone

2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (PubChem CID 84855092) has the molecular formula C16H20Cl2N2O3S and a molecular weight of 391.32 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
PubChem CID84855092
Molecular FormulaC16H20Cl2N2O3S
Molecular Weight391.32 g/mol
Exact Mass390.06
IUPAC Name2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H20Cl2N2O3S/c17-14-2-1-3-15(18)13(14)10-16(21)20-7-5-19(6-8-20)12-4-9-24(22,23)11-12/h1-3,12H,4-11H2
InChIKeyOMUNGYOSRAGELV-UHFFFAOYSA-N
XLogP1.87
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dichlorophenyl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 134033948
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 25498955
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 55385193
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24657146
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 96558318
2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 60594601
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 134033973
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95579695
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701
(E)-3-(3-chlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 134033949
(7-chloro-3-methyl-1-benzofuran-2-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 17420074

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (CID 84855092) is 2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is O=C(Cc1c(Cl)cccc1Cl)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The InChIKey is OMUNGYOSRAGELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O3S/c17-14-2-1-3-15(18)13(14)10-16(21)20-7-5-19(6-8-20)12-4-9-24(22,23)11-12/h1-3,12H,4-11H2.
What are the key properties of 2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone has a molecular weight of 391.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 84855092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).