1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone

C20H23FN2O3S2 — CID 17472872

IUPAC1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H23FN2O3S2/c21-19-8-6-17(7-9-19)14-27-15-20(24)22-10-12-23(13-11-22)28(25,26)16-18-4-2-1-3-5-18/h1-9H,10-16H2
InChIKeyUWKZHWGTVVSVSA-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.73
Rot. Bonds7

About 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone

1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone (PubChem CID 17472872) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone
PubChem CID17472872
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Name1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone
SMILESO=C(CSCc1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C20H23FN2O3S2/c21-19-8-6-17(7-9-19)14-27-15-20(24)22-10-12-23(13-11-22)28(25,26)16-18-4-2-1-3-5-18/h1-9H,10-16H2
InChIKeyUWKZHWGTVVSVSA-UHFFFAOYSA-N
XLogP2.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone (CID 17472872) is 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone is O=C(CSCc1ccc(F)cc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone?
The InChIKey is UWKZHWGTVVSVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c21-19-8-6-17(7-9-19)14-27-15-20(24)22-10-12-23(13-11-22)28(25,26)16-18-4-2-1-3-5-18/h1-9H,10-16H2.
What are the key properties of 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone?
1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone has a molecular weight of 422.55 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylsulfonylpiperazin-1-yl)-2-[(4-fluorophenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 17472872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).