2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline

C19H23NO6S — CID 11486204

IUPAC2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)c(OC)c1
InChIInChI=1S/C19H23NO6S/c1-23-14-10-18(25-3)15(19(11-14)26-4)7-8-27(21,22)12-13-5-6-17(24-2)16(20)9-13/h5-11H,12,20H2,1-4H3/b8-7+
InChIKeyKUTAVMCJCVADGZ-BQYQJAHWSA-N
MW393.46 g/mol
LogP2.89
Rot. Bonds8

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

2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline (PubChem CID 11486204) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
PubChem CID11486204
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)c(OC)c1
InChIInChI=1S/C19H23NO6S/c1-23-14-10-18(25-3)15(19(11-14)26-4)7-8-27(21,22)12-13-5-6-17(24-2)16(20)9-13/h5-11H,12,20H2,1-4H3/b8-7+
InChIKeyKUTAVMCJCVADGZ-BQYQJAHWSA-N
XLogP2.89
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The IUPAC name of 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline (CID 11486204) is 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline.
What is the SMILES notation for 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The canonical SMILES for 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)c(OC)c1.
What is the InChIKey of 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The InChIKey is KUTAVMCJCVADGZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-23-14-10-18(25-3)15(19(11-14)26-4)7-8-27(21,22)12-13-5-6-17(24-2)16(20)9-13/h5-11H,12,20H2,1-4H3/b8-7+.
What are the key properties of 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline has a molecular weight of 393.46 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline is sourced from PubChem (CID 11486204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).