[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate

C22H32N2O6S — CID 55454084

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H32N2O6S/c1-3-4-5-6-18-7-9-19(10-8-18)20(25)11-12-22(27)30-17-21(26)23-13-15-24(16-14-23)31(2,28)29/h7-10H,3-6,11-17H2,1-2H3
InChIKeyCLNXMAHGQRCAFR-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.03
Rot. Bonds11

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate (PubChem CID 55454084) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
PubChem CID55454084
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H32N2O6S/c1-3-4-5-6-18-7-9-19(10-8-18)20(25)11-12-22(27)30-17-21(26)23-13-15-24(16-14-23)31(2,28)29/h7-10H,3-6,11-17H2,1-2H3
InChIKeyCLNXMAHGQRCAFR-UHFFFAOYSA-N
XLogP2.03
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
[2-(carbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198067
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 55454085
[2-(4-ethylanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198194
[2-(ethylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198076
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione
CID 119412248
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(4-chlorophenyl)-4-oxobutanoate
CID 78760203
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
CID 119380450
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 35434056
1-[4-oxo-4-(4-pentylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119354317

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate (CID 55454084) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate is CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The InChIKey is CLNXMAHGQRCAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-3-4-5-6-18-7-9-19(10-8-18)20(25)11-12-22(27)30-17-21(26)23-13-15-24(16-14-23)31(2,28)29/h7-10H,3-6,11-17H2,1-2H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate has a molecular weight of 452.57 g/mol, XLogP of 2.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate is sourced from PubChem (CID 55454084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).