ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate

C22H28N2O8S — CID 56598518

IUPACethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC
InChIInChI=1S/C22H28N2O8S/c1-6-32-21(25)13-23-18-9-15(12-24-22(18)31-5)14-33(26,27)8-7-17-19(29-3)10-16(28-2)11-20(17)30-4/h7-12,23H,6,13-14H2,1-5H3/b8-7+
InChIKeyWAWGMDDFWWPOPM-BQYQJAHWSA-N
MW480.54 g/mol
LogP2.68
Rot. Bonds12

About ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate

ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate (PubChem CID 56598518) has the molecular formula C22H28N2O8S and a molecular weight of 480.54 g/mol. Its IUPAC name is ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate
PubChem CID56598518
Molecular FormulaC22H28N2O8S
Molecular Weight480.54 g/mol
Exact Mass480.16
IUPAC Nameethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate
SMILESCCOC(=O)CNc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC
InChIInChI=1S/C22H28N2O8S/c1-6-32-21(25)13-23-18-9-15(12-24-22(18)31-5)14-33(26,27)8-7-17-19(29-3)10-16(28-2)11-20(17)30-4/h7-12,23H,6,13-14H2,1-5H3/b8-7+
InChIKeyWAWGMDDFWWPOPM-BQYQJAHWSA-N
XLogP2.68
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate (CID 56598518) is ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate is CCOC(=O)CNc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)cnc1OC.
What is the InChIKey of ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate?
The InChIKey is WAWGMDDFWWPOPM-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H28N2O8S/c1-6-32-21(25)13-23-18-9-15(12-24-22(18)31-5)14-33(26,27)8-7-17-19(29-3)10-16(28-2)11-20(17)30-4/h7-12,23H,6,13-14H2,1-5H3/b8-7+.
What are the key properties of ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate?
ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate has a molecular weight of 480.54 g/mol, XLogP of 2.68, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]acetate is sourced from PubChem (CID 56598518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).