1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone

C21H17Cl2NO2S — CID 69009870

IUPAC1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(NCc2ccccc2Sc2ccccc2Cl)cc(Cl)c1O
InChIInChI=1S/C21H17Cl2NO2S/c1-13(25)16-10-15(11-18(23)21(16)26)24-12-14-6-2-4-8-19(14)27-20-9-5-3-7-17(20)22/h2-11,24,26H,12H2,1H3
InChIKeyZFNYFYDFNTVCOI-UHFFFAOYSA-N
MW418.35 g/mol
LogP6.66
Rot. Bonds6

About 1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone

1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone (PubChem CID 69009870) has the molecular formula C21H17Cl2NO2S and a molecular weight of 418.35 g/mol. Its IUPAC name is 1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone
PubChem CID69009870
Molecular FormulaC21H17Cl2NO2S
Molecular Weight418.35 g/mol
Exact Mass417.04
IUPAC Name1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone
SMILESCC(=O)c1cc(NCc2ccccc2Sc2ccccc2Cl)cc(Cl)c1O
InChIInChI=1S/C21H17Cl2NO2S/c1-13(25)16-10-15(11-18(23)21(16)26)24-12-14-6-2-4-8-19(14)27-20-9-5-3-7-17(20)22/h2-11,24,26H,12H2,1H3
InChIKeyZFNYFYDFNTVCOI-UHFFFAOYSA-N
XLogP6.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone (CID 69009870) is 1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone is CC(=O)c1cc(NCc2ccccc2Sc2ccccc2Cl)cc(Cl)c1O.
What is the InChIKey of 1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone?
The InChIKey is ZFNYFYDFNTVCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO2S/c1-13(25)16-10-15(11-18(23)21(16)26)24-12-14-6-2-4-8-19(14)27-20-9-5-3-7-17(20)22/h2-11,24,26H,12H2,1H3.
What are the key properties of 1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone?
1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone has a molecular weight of 418.35 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[[2-(2-chlorophenyl)sulfanylphenyl]methylamino]-2-hydroxyphenyl]ethanone is sourced from PubChem (CID 69009870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).