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

C18H21NO5S — CID 54578765

IUPAC5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
SMILESCOc1ccc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)c1
InChIInChI=1S/C18H21NO5S/c1-22-15-5-7-17(23-2)14(11-15)8-9-25(20,21)12-13-4-6-18(24-3)16(19)10-13/h4-11H,12,19H2,1-3H3/b9-8+
InChIKeyGIALJFDYPPCBTC-CMDGGOBGSA-N
MW363.44 g/mol
LogP2.88
Rot. Bonds7

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

5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline (PubChem CID 54578765) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
PubChem CID54578765
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
SMILESCOc1ccc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)c1
InChIInChI=1S/C18H21NO5S/c1-22-15-5-7-17(23-2)14(11-15)8-9-25(20,21)12-13-4-6-18(24-3)16(19)10-13/h4-11H,12,19H2,1-3H3/b9-8+
InChIKeyGIALJFDYPPCBTC-CMDGGOBGSA-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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Related Compounds

(E)-2-methoxy-5-(((2,4,6-trimethoxystyryl)sulfonyl)methyl)aniline
CID 11486204
Ethenesulfonamide, 2-phenyl-N-(2-methoxyphenyl)-
CID 786405
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfanylmethyl]aniline
CID 11996140
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline
CID 11996431
N-[4-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-methoxyphenyl]ethanesulfonamide
CID 1293958
2-methoxy-5-[[(E)-2-(2,4,6-trifluorophenyl)ethenyl]sulfonylmethyl]aniline
CID 54576581
5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54578764
5-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54578766
2-methoxy-5-[[(E)-2-(2,4,5-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 54578991
2-methoxy-5-[[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 54578992
4-[(E)-2-[(3-amino-4-methoxyphenyl)methylsulfonyl]ethenyl]-3,5-dimethoxyphenol
CID 54578995
5-[[(E)-2-(3,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline
CID 54587451

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline?
The IUPAC name of 5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline (CID 54578765) is 5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline.
What is the SMILES notation for 5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline?
The canonical SMILES for 5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline is COc1ccc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(N)c2)c1.
What is the InChIKey of 5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline?
The InChIKey is GIALJFDYPPCBTC-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-22-15-5-7-17(23-2)14(11-15)8-9-25(20,21)12-13-4-6-18(24-3)16(19)10-13/h4-11H,12,19H2,1-3H3/b9-8+.
What are the key properties of 5-[[(E)-2-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline?
5-[[(E)-2-(2,5-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-(2,5-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxyaniline is sourced from PubChem (CID 54578765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).