2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

C19H20Cl2N2OS — CID 989122

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSCc1c(Cl)cccc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20Cl2N2OS/c20-17-7-4-8-18(21)16(17)13-25-14-19(24)23-11-9-22(10-12-23)15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyLOXALNAAYBEXNR-UHFFFAOYSA-N
MW395.36 g/mol
LogP4.58
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 989122) has the molecular formula C19H20Cl2N2OS and a molecular weight of 395.36 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID989122
Molecular FormulaC19H20Cl2N2OS
Molecular Weight395.36 g/mol
Exact Mass394.07
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CSCc1c(Cl)cccc1Cl)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20Cl2N2OS/c20-17-7-4-8-18(21)16(17)13-25-14-19(24)23-11-9-22(10-12-23)15-5-2-1-3-6-15/h1-8H,9-14H2
InChIKeyLOXALNAAYBEXNR-UHFFFAOYSA-N
XLogP4.58
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(2,6-dichlorophenyl)methylsulfanyl]ethanone
CID 126180006
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 100520841
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 838643
3-(2,6-dichloroanilino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027122
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-chlorophenyl)acetate
CID 7837073
2-(2,3-dichloroanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002179
2-(2-chloro-6-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 3595637
2-benzylsulfanyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 4177185
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
2-(3-chloro-2-methylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 17395805
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 989122) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is O=C(CSCc1c(Cl)cccc1Cl)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is LOXALNAAYBEXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2OS/c20-17-7-4-8-18(21)16(17)13-25-14-19(24)23-11-9-22(10-12-23)15-5-2-1-3-6-15/h1-8H,9-14H2.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 395.36 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 989122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).