5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline

C18H21NO5S — CID 54578766

IUPAC5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2c(OC)cccc2OC)cc1N
InChIInChI=1S/C18H21NO5S/c1-22-16-5-4-6-17(23-2)14(16)9-10-25(20,21)12-13-7-8-18(24-3)15(19)11-13/h4-11H,12,19H2,1-3H3/b10-9+
InChIKeyKXSJPAFDANFPHO-MDZDMXLPSA-N
MW363.44 g/mol
LogP2.88
Rot. Bonds7

About 5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline

5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline (PubChem CID 54578766) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
PubChem CID54578766
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
SMILESCOc1ccc(CS(=O)(=O)/C=C/c2c(OC)cccc2OC)cc1N
InChIInChI=1S/C18H21NO5S/c1-22-16-5-4-6-17(23-2)14(16)9-10-25(20,21)12-13-7-8-18(24-3)15(19)11-13/h4-11H,12,19H2,1-3H3/b10-9+
InChIKeyKXSJPAFDANFPHO-MDZDMXLPSA-N
XLogP2.88
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline?
The IUPAC name of 5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline (CID 54578766) is 5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline.
What is the SMILES notation for 5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline?
The canonical SMILES for 5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline is COc1ccc(CS(=O)(=O)/C=C/c2c(OC)cccc2OC)cc1N.
What is the InChIKey of 5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline?
The InChIKey is KXSJPAFDANFPHO-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-22-16-5-4-6-17(23-2)14(16)9-10-25(20,21)12-13-7-8-18(24-3)15(19)11-13/h4-11H,12,19H2,1-3H3/b10-9+.
What are the key properties of 5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline?
5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline has a molecular weight of 363.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline is sourced from PubChem (CID 54578766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).