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

C19H19Cl3N2OS — CID 126180006

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
SMILESO=C(CSCc1c(Cl)cccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H19Cl3N2OS/c20-14-3-1-4-15(11-14)23-7-9-24(10-8-23)19(25)13-26-12-16-17(21)5-2-6-18(16)22/h1-6,11H,7-10,12-13H2
InChIKeyQUUVCFBTFUEBTL-UHFFFAOYSA-N
MW429.80 g/mol
LogP5.23
Rot. Bonds5

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

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone (PubChem CID 126180006) has the molecular formula C19H19Cl3N2OS and a molecular weight of 429.80 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
PubChem CID126180006
Molecular FormulaC19H19Cl3N2OS
Molecular Weight429.80 g/mol
Exact Mass428.03
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
SMILESO=C(CSCc1c(Cl)cccc1Cl)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C19H19Cl3N2OS/c20-14-3-1-4-15(11-14)23-7-9-24(10-8-23)19(25)13-26-12-16-17(21)5-2-6-18(16)22/h1-6,11H,7-10,12-13H2
InChIKeyQUUVCFBTFUEBTL-UHFFFAOYSA-N
XLogP5.23
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.80
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 989122
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941987
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 100520841
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 2090188
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 2197758
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9146230
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 838643

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone (CID 126180006) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone is O=C(CSCc1c(Cl)cccc1Cl)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone?
The InChIKey is QUUVCFBTFUEBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2OS/c20-14-3-1-4-15(11-14)23-7-9-24(10-8-23)19(25)13-26-12-16-17(21)5-2-6-18(16)22/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone has a molecular weight of 429.80 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 126180006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).