1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone

C13H13Cl2F3N2O3S2 — CID 55648299

IUPAC1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
SMILESO=C(CSC(F)(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H13Cl2F3N2O3S2/c14-10-2-1-9(7-11(10)15)25(22,23)20-5-3-19(4-6-20)12(21)8-24-13(16,17)18/h1-2,7H,3-6,8H2
InChIKeyZGJYNYRWLCDCDC-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.08
Rot. Bonds4

About 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone

1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 55648299) has the molecular formula C13H13Cl2F3N2O3S2 and a molecular weight of 437.29 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
PubChem CID55648299
Molecular FormulaC13H13Cl2F3N2O3S2
Molecular Weight437.29 g/mol
Exact Mass435.97
IUPAC Name1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
SMILESO=C(CSC(F)(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H13Cl2F3N2O3S2/c14-10-2-1-9(7-11(10)15)25(22,23)20-5-3-19(4-6-20)12(21)8-24-13(16,17)18/h1-2,7H,3-6,8H2
InChIKeyZGJYNYRWLCDCDC-UHFFFAOYSA-N
XLogP3.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 8925068
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 9496652
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 52897126
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 26869391
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326898
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23853559
4-(3,4-dichlorophenyl)sulfonyl-N-(3-oxo-3-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 55802278
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119678843
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 26869331
2-(4-bromophenyl)sulfanyl-1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16564463
4-[2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]benzamide
CID 55403081

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone (CID 55648299) is 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone is O=C(CSC(F)(F)F)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is ZGJYNYRWLCDCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F3N2O3S2/c14-10-2-1-9(7-11(10)15)25(22,23)20-5-3-19(4-6-20)12(21)8-24-13(16,17)18/h1-2,7H,3-6,8H2.
What are the key properties of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone?
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 437.29 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 55648299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).