1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

C21H22N4O5S — CID 2548067

IUPAC1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(-c4nnco4)cc3)CC2)cc1
InChIInChI=1S/C21H22N4O5S/c1-16-2-8-19(9-3-16)31(27,28)25-12-10-24(11-13-25)20(26)14-29-18-6-4-17(5-7-18)21-23-22-15-30-21/h2-9,15H,10-14H2,1H3
InChIKeyBYHCVTQDCWMARG-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.96
Rot. Bonds6

About 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone

1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone (PubChem CID 2548067) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
PubChem CID2548067
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(-c4nnco4)cc3)CC2)cc1
InChIInChI=1S/C21H22N4O5S/c1-16-2-8-19(9-3-16)31(27,28)25-12-10-24(11-13-25)20(26)14-29-18-6-4-17(5-7-18)21-23-22-15-30-21/h2-9,15H,10-14H2,1H3
InChIKeyBYHCVTQDCWMARG-UHFFFAOYSA-N
XLogP1.96
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone (CID 2548067) is 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(-c4nnco4)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
The InChIKey is BYHCVTQDCWMARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-16-2-8-19(9-3-16)31(27,28)25-12-10-24(11-13-25)20(26)14-29-18-6-4-17(5-7-18)21-23-22-15-30-21/h2-9,15H,10-14H2,1H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone?
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone has a molecular weight of 442.50 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]ethanone is sourced from PubChem (CID 2548067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).