2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone

C16H21ClN2O3S2 — CID 24657146

IUPAC2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H21ClN2O3S2/c17-13-1-3-15(4-2-13)23-11-16(20)19-8-6-18(7-9-19)14-5-10-24(21,22)12-14/h1-4,14H,5-12H2
InChIKeySJULSEMOCMQBEX-UHFFFAOYSA-N
MW388.94 g/mol
LogP1.76
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone

2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (PubChem CID 24657146) has the molecular formula C16H21ClN2O3S2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
PubChem CID24657146
Molecular FormulaC16H21ClN2O3S2
Molecular Weight388.94 g/mol
Exact Mass388.07
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(Cl)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H21ClN2O3S2/c17-13-1-3-15(4-2-13)23-11-16(20)19-8-6-18(7-9-19)14-5-10-24(21,22)12-14/h1-4,14H,5-12H2
InChIKeySJULSEMOCMQBEX-UHFFFAOYSA-N
XLogP1.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(2-methylphenyl)sulfanylethanone
CID 85026741
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24649264
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 31502049
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24648248
2-(4-chloro-2-cyclohexylphenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 55773325
6-chloro-2-[2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55518521
[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 31489709
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942603
1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30282295

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone (CID 24657146) is 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is O=C(CSc1ccc(Cl)cc1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
The InChIKey is SJULSEMOCMQBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3S2/c17-13-1-3-15(4-2-13)23-11-16(20)19-8-6-18(7-9-19)14-5-10-24(21,22)12-14/h1-4,14H,5-12H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone?
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone has a molecular weight of 388.94 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24657146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).