2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline

C17H19NO4S — CID 54578537

IUPAC2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1ccc(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)cc1
InChIInChI=1S/C17H19NO4S/c1-21-15-6-3-13(4-7-15)9-10-23(19,20)12-14-5-8-17(22-2)16(18)11-14/h3-11H,12,18H2,1-2H3/b10-9+
InChIKeyWSNYNURHILAESN-MDZDMXLPSA-N
MW333.41 g/mol
LogP2.87
Rot. Bonds6

About 2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline

2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline (PubChem CID 54578537) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline
PubChem CID54578537
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1ccc(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)cc1
InChIInChI=1S/C17H19NO4S/c1-21-15-6-3-13(4-7-15)9-10-23(19,20)12-14-5-8-17(22-2)16(18)11-14/h3-11H,12,18H2,1-2H3/b10-9+
InChIKeyWSNYNURHILAESN-MDZDMXLPSA-N
XLogP2.87
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The IUPAC name of 2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline (CID 54578537) is 2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline.
What is the SMILES notation for 2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The canonical SMILES for 2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline is COc1ccc(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)cc1.
What is the InChIKey of 2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The InChIKey is WSNYNURHILAESN-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-21-15-6-3-13(4-7-15)9-10-23(19,20)12-14-5-8-17(22-2)16(18)11-14/h3-11H,12,18H2,1-2H3/b10-9+.
What are the key properties of 2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline?
2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline has a molecular weight of 333.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(E)-2-(4-methoxyphenyl)ethenyl]sulfonylmethyl]aniline is sourced from PubChem (CID 54578537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).