[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

C26H34N2O6S — CID 24687153

IUPAC[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C26H34N2O6S/c1-20-5-11-23(12-6-20)35(31,32)28-16-14-27(15-17-28)24(29)19-34-25(30)13-18-33-22-9-7-21(8-10-22)26(2,3)4/h5-12H,13-19H2,1-4H3
InChIKeyGBRZBDCRWOFVFT-UHFFFAOYSA-N
MW502.63 g/mol
LogP3.14
Rot. Bonds8

About [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 24687153) has the molecular formula C26H34N2O6S and a molecular weight of 502.63 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID24687153
Molecular FormulaC26H34N2O6S
Molecular Weight502.63 g/mol
Exact Mass502.21
IUPAC Name[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C26H34N2O6S/c1-20-5-11-23(12-6-20)35(31,32)28-16-14-27(15-17-28)24(29)19-34-25(30)13-18-33-22-9-7-21(8-10-22)26(2,3)4/h5-12H,13-19H2,1-4H3
InChIKeyGBRZBDCRWOFVFT-UHFFFAOYSA-N
XLogP3.14
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 8924595
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
(2-oxo-2-piperidin-1-ylethyl) 3-(4-methylphenoxy)propanoate
CID 2641999
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55399530
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 24981528
cis-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230393
trans-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230392
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 29142216
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (CID 24687153) is [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)CCOc3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is GBRZBDCRWOFVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O6S/c1-20-5-11-23(12-6-20)35(31,32)28-16-14-27(15-17-28)24(29)19-34-25(30)13-18-33-22-9-7-21(8-10-22)26(2,3)4/h5-12H,13-19H2,1-4H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 502.63 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 24687153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).