methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate

C26H36N2O5S — CID 68843501

IUPACmethyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCC(C)C)c(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C26H36N2O5S/c1-20(2)11-16-33-25-10-7-22(18-26(29)32-4)17-23(25)19-27-12-14-28(15-13-27)34(30,31)24-8-5-21(3)6-9-24/h5-10,17,20H,11-16,18-19H2,1-4H3
InChIKeyXAWVAUYGZSCIAK-UHFFFAOYSA-N
MW488.65 g/mol
LogP3.64
Rot. Bonds10

About methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate

methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate (PubChem CID 68843501) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate
PubChem CID68843501
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Namemethyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCC(C)C)c(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C26H36N2O5S/c1-20(2)11-16-33-25-10-7-22(18-26(29)32-4)17-23(25)19-27-12-14-28(15-13-27)34(30,31)24-8-5-21(3)6-9-24/h5-10,17,20H,11-16,18-19H2,1-4H3
InChIKeyXAWVAUYGZSCIAK-UHFFFAOYSA-N
XLogP3.64
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate with MolForge

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Related Compounds

4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 68843420
methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate
CID 68846554
1-[4-methoxy-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]ethanone
CID 8742968
methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
CID 8742717
1-(4-fluorophenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9036604
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
N-(2-methoxyethyl)-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43918870
1-(4-methylphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 1131702
1-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072895
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43921213
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
methyl 2-methyl-2-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]propanoate
CID 55911424

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate (CID 68843501) is methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(OCCC(C)C)c(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate?
The InChIKey is XAWVAUYGZSCIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-20(2)11-16-33-25-10-7-22(18-26(29)32-4)17-23(25)19-27-12-14-28(15-13-27)34(30,31)24-8-5-21(3)6-9-24/h5-10,17,20H,11-16,18-19H2,1-4H3.
What are the key properties of methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate?
methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate has a molecular weight of 488.65 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-methylbutoxy)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 68843501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).