ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate

C21H26N2O6S — CID 3153448

IUPACethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O6S/c1-3-28-21(24)16-29-19-8-10-20(11-9-19)30(25,26)23-14-12-22(13-15-23)17-4-6-18(27-2)7-5-17/h4-11H,3,12-16H2,1-2H3
InChIKeySSJGZMJOTLCVBM-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.15
Rot. Bonds8

About ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate

ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate (PubChem CID 3153448) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate
PubChem CID3153448
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Nameethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C21H26N2O6S/c1-3-28-21(24)16-29-19-8-10-20(11-9-19)30(25,26)23-14-12-22(13-15-23)17-4-6-18(27-2)7-5-17/h4-11H,3,12-16H2,1-2H3
InChIKeySSJGZMJOTLCVBM-UHFFFAOYSA-N
XLogP2.15
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29405730
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-(4-methoxyphenoxy)acetate
CID 23961972
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 2478081
1-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]sulfonylpiperazine
CID 1166949
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 35203146
1-(4-methoxyphenyl)-4-[4-(2-methylpropyl)phenyl]sulfonylpiperazine;hydrochloride
CID 146051612
methyl 2-(4-piperidin-1-ylsulfonylphenoxy)acetate
CID 1082948

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate (CID 3153448) is ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate is CCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate?
The InChIKey is SSJGZMJOTLCVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-3-28-21(24)16-29-19-8-10-20(11-9-19)30(25,26)23-14-12-22(13-15-23)17-4-6-18(27-2)7-5-17/h4-11H,3,12-16H2,1-2H3.
What are the key properties of ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate?
ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate has a molecular weight of 434.51 g/mol, XLogP of 2.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonylphenoxy]acetate is sourced from PubChem (CID 3153448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).