2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid

C23H29NO8S — CID 11518599

IUPAC2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(C)(C)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C23H29NO8S/c1-23(2,22(25)26)24-18-11-15(7-8-19(18)30-4)14-33(27,28)10-9-17-20(31-5)12-16(29-3)13-21(17)32-6/h7-13,24H,14H2,1-6H3,(H,25,26)/b10-9+
InChIKeyYQCNWOJERCXDLU-MDZDMXLPSA-N
MW479.55 g/mol
LogP3.58
Rot. Bonds11

About 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid

2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid (PubChem CID 11518599) has the molecular formula C23H29NO8S and a molecular weight of 479.55 g/mol. Its IUPAC name is 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid
PubChem CID11518599
Molecular FormulaC23H29NO8S
Molecular Weight479.55 g/mol
Exact Mass479.16
IUPAC Name2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(C)(C)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C23H29NO8S/c1-23(2,22(25)26)24-18-11-15(7-8-19(18)30-4)14-33(27,28)10-9-17-20(31-5)12-16(29-3)13-21(17)32-6/h7-13,24H,14H2,1-6H3,(H,25,26)/b10-9+
InChIKeyYQCNWOJERCXDLU-MDZDMXLPSA-N
XLogP3.58
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid (CID 11518599) is 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(C)(C)C(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid?
The InChIKey is YQCNWOJERCXDLU-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H29NO8S/c1-23(2,22(25)26)24-18-11-15(7-8-19(18)30-4)14-33(27,28)10-9-17-20(31-5)12-16(29-3)13-21(17)32-6/h7-13,24H,14H2,1-6H3,(H,25,26)/b10-9+.
What are the key properties of 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid?
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid has a molecular weight of 479.55 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]-2-methylpropanoic acid is sourced from PubChem (CID 11518599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).