(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide

C21H23Cl2NO2S — CID 10550246

IUPAC(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)NCCCCCCO
InChIInChI=1S/C21H23Cl2NO2S/c22-17-9-10-20(19(23)15-17)27-18-7-5-6-16(14-18)8-11-21(26)24-12-3-1-2-4-13-25/h5-11,14-15,25H,1-4,12-13H2,(H,24,26)/b11-8+
InChIKeyREZGWMXLTPFSBI-DHZHZOJOSA-N
MW424.39 g/mol
LogP5.83
Rot. Bonds10

About (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide

(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide (PubChem CID 10550246) has the molecular formula C21H23Cl2NO2S and a molecular weight of 424.39 g/mol. Its IUPAC name is (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide
PubChem CID10550246
Molecular FormulaC21H23Cl2NO2S
Molecular Weight424.39 g/mol
Exact Mass423.08
IUPAC Name(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)NCCCCCCO
InChIInChI=1S/C21H23Cl2NO2S/c22-17-9-10-20(19(23)15-17)27-18-7-5-6-16(14-18)8-11-21(26)24-12-3-1-2-4-13-25/h5-11,14-15,25H,1-4,12-13H2,(H,24,26)/b11-8+
InChIKeyREZGWMXLTPFSBI-DHZHZOJOSA-N
XLogP5.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide (CID 10550246) is (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide is O=C(/C=C/c1cccc(Sc2ccc(Cl)cc2Cl)c1)NCCCCCCO.
What is the InChIKey of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide?
The InChIKey is REZGWMXLTPFSBI-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H23Cl2NO2S/c22-17-9-10-20(19(23)15-17)27-18-7-5-6-16(14-18)8-11-21(26)24-12-3-1-2-4-13-25/h5-11,14-15,25H,1-4,12-13H2,(H,24,26)/b11-8+.
What are the key properties of (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide?
(E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide has a molecular weight of 424.39 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2,4-dichlorophenyl)sulfanylphenyl]-N-(6-hydroxyhexyl)prop-2-enamide is sourced from PubChem (CID 10550246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).