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

C18H20BrNO5S — CID 11374107

IUPAC2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(Br)c(N)c2)c(OC)c1
InChIInChI=1S/C18H20BrNO5S/c1-23-13-9-17(24-2)14(18(10-13)25-3)6-7-26(21,22)11-12-4-5-15(19)16(20)8-12/h4-10H,11,20H2,1-3H3/b7-6+
InChIKeyIWXYIWBKMOJDDJ-VOTSOKGWSA-N
MW442.33 g/mol
LogP3.64
Rot. Bonds7

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

2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline (PubChem CID 11374107) has the molecular formula C18H20BrNO5S and a molecular weight of 442.33 g/mol. Its IUPAC name is 2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
PubChem CID11374107
Molecular FormulaC18H20BrNO5S
Molecular Weight442.33 g/mol
Exact Mass441.02
IUPAC Name2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(Br)c(N)c2)c(OC)c1
InChIInChI=1S/C18H20BrNO5S/c1-23-13-9-17(24-2)14(18(10-13)25-3)6-7-26(21,22)11-12-4-5-15(19)16(20)8-12/h4-10H,11,20H2,1-3H3/b7-6+
InChIKeyIWXYIWBKMOJDDJ-VOTSOKGWSA-N
XLogP3.64
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 53.64
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 2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The IUPAC name of 2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline (CID 11374107) is 2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline.
What is the SMILES notation for 2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The canonical SMILES for 2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(Br)c(N)c2)c(OC)c1.
What is the InChIKey of 2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
The InChIKey is IWXYIWBKMOJDDJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H20BrNO5S/c1-23-13-9-17(24-2)14(18(10-13)25-3)6-7-26(21,22)11-12-4-5-15(19)16(20)8-12/h4-10H,11,20H2,1-3H3/b7-6+.
What are the key properties of 2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline?
2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline has a molecular weight of 442.33 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline is sourced from PubChem (CID 11374107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).