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

C19H23NO5S — CID 11996431

IUPAC2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(N)c2)c(OC)c1
InChIInChI=1S/C19H23NO5S/c1-22-14-10-18(24-3)15(19(11-14)25-4)7-8-26(21)12-13-5-6-17(23-2)16(20)9-13/h5-11H,12,20H2,1-4H3/b8-7+
InChIKeyPTLMUODWSDJPNR-BQYQJAHWSA-N
MW377.46 g/mol
LogP3.22
Rot. Bonds8

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

2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline (PubChem CID 11996431) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline.

Molecular Properties

Compound Name2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline
PubChem CID11996431
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline
SMILESCOc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(N)c2)c(OC)c1
InChIInChI=1S/C19H23NO5S/c1-22-14-10-18(24-3)15(19(11-14)25-4)7-8-26(21)12-13-5-6-17(23-2)16(20)9-13/h5-11H,12,20H2,1-4H3/b8-7+
InChIKeyPTLMUODWSDJPNR-BQYQJAHWSA-N
XLogP3.22
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.22
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-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline?
The IUPAC name of 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline (CID 11996431) is 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline.
What is the SMILES notation for 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline?
The canonical SMILES for 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline is COc1cc(OC)c(/C=C/S(=O)Cc2ccc(OC)c(N)c2)c(OC)c1.
What is the InChIKey of 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline?
The InChIKey is PTLMUODWSDJPNR-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-22-14-10-18(24-3)15(19(11-14)25-4)7-8-26(21)12-13-5-6-17(23-2)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]sulfinylmethyl]aniline?
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline has a molecular weight of 377.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]aniline is sourced from PubChem (CID 11996431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).