[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate

C26H34N2O8S — CID 11364616

IUPAC[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OC(=O)CN3CCN(C)CC3)c2)c(OC)c1
InChIInChI=1S/C26H34N2O8S/c1-27-9-11-28(12-10-27)17-26(29)36-25-14-19(6-7-22(25)33-3)18-37(30,31)13-8-21-23(34-4)15-20(32-2)16-24(21)35-5/h6-8,13-16H,9-12,17-18H2,1-5H3/b13-8+
InChIKeyMVPAZNJNLGEXQO-MDWZMJQESA-N
MW534.63 g/mol
LogP2.46
Rot. Bonds11

About [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate (PubChem CID 11364616) has the molecular formula C26H34N2O8S and a molecular weight of 534.63 g/mol. Its IUPAC name is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
PubChem CID11364616
Molecular FormulaC26H34N2O8S
Molecular Weight534.63 g/mol
Exact Mass534.20
IUPAC Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OC(=O)CN3CCN(C)CC3)c2)c(OC)c1
InChIInChI=1S/C26H34N2O8S/c1-27-9-11-28(12-10-27)17-26(29)36-25-14-19(6-7-22(25)33-3)18-37(30,31)13-8-21-23(34-4)15-20(32-2)16-24(21)35-5/h6-8,13-16H,9-12,17-18H2,1-5H3/b13-8+
InChIKeyMVPAZNJNLGEXQO-MDWZMJQESA-N
XLogP2.46
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-aminoacetate
CID 11396794
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 173069331
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2,2-difluoroacetate
CID 11751795
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-phosphonooxyacetate
CID 87269961
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-diaminobenzoate
CID 11443926
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 90827301
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-dinitrobenzoate
CID 11433261
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate
CID 72968130
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate
CID 87270144
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
CID 70685313
methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]guanidine
CID 85096180

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate?
The IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate (CID 11364616) is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate.
What is the SMILES notation for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate?
The canonical SMILES for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OC(=O)CN3CCN(C)CC3)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate?
The InChIKey is MVPAZNJNLGEXQO-MDWZMJQESA-N. The full InChI is InChI=1S/C26H34N2O8S/c1-27-9-11-28(12-10-27)17-26(29)36-25-14-19(6-7-22(25)33-3)18-37(30,31)13-8-21-23(34-4)15-20(32-2)16-24(21)35-5/h6-8,13-16H,9-12,17-18H2,1-5H3/b13-8+.
What are the key properties of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate?
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate has a molecular weight of 534.63 g/mol, XLogP of 2.46, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-(4-methylpiperazin-1-yl)acetate is sourced from PubChem (CID 11364616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).