4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one

C26H34N2O5S — CID 55399530

IUPAC4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C26H34N2O5S/c1-20(29)5-6-21-7-11-23(12-8-21)33-19-25(30)27-15-17-28(18-16-27)34(31,32)24-13-9-22(10-14-24)26(2,3)4/h7-14H,5-6,15-19H2,1-4H3
InChIKeyMAUXSNRMRLBPRS-UHFFFAOYSA-N
MW486.63 g/mol
LogP3.42
Rot. Bonds8

About 4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one

4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one (PubChem CID 55399530) has the molecular formula C26H34N2O5S and a molecular weight of 486.63 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
PubChem CID55399530
Molecular FormulaC26H34N2O5S
Molecular Weight486.63 g/mol
Exact Mass486.22
IUPAC Name4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C26H34N2O5S/c1-20(29)5-6-21-7-11-23(12-8-21)33-19-25(30)27-15-17-28(18-16-27)34(31,32)24-13-9-22(10-14-24)26(2,3)4/h7-14H,5-6,15-19H2,1-4H3
InChIKeyMAUXSNRMRLBPRS-UHFFFAOYSA-N
XLogP3.42
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.63
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24687153
1-(4-acetylpiperazin-1-yl)-2-(4-tert-butylphenoxy)ethanone
CID 78767794
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
2-(4-ethylphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8924861
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
N-cyclohexyl-N-methyl-4-[2-[4-(3-oxobutyl)phenoxy]acetyl]piperazine-1-sulfonamide
CID 55840674
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 18287130
2-(4-ethoxyphenoxy)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4820535
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 4822189
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one (CID 55399530) is 4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
The InChIKey is MAUXSNRMRLBPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5S/c1-20(29)5-6-21-7-11-23(12-8-21)33-19-25(30)27-15-17-28(18-16-27)34(31,32)24-13-9-22(10-14-24)26(2,3)4/h7-14H,5-6,15-19H2,1-4H3.
What are the key properties of 4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one has a molecular weight of 486.63 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one is sourced from PubChem (CID 55399530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).