3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide

C22H15Cl2F3N2O2S — CID 23099959

IUPAC3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc(Cl)c2)cc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H15Cl2F3N2O2S/c23-14-3-1-2-13(10-14)21(31)28-16-5-7-17(8-6-16)32-12-20(30)29-19-9-4-15(24)11-18(19)22(25,26)27/h1-11H,12H2,(H,28,31)(H,29,30)
InChIKeyMXHUIUHGAPXFMM-UHFFFAOYSA-N
MW499.34 g/mol
LogP7.00
Rot. Bonds6

About 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide

3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 23099959) has the molecular formula C22H15Cl2F3N2O2S and a molecular weight of 499.34 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide
PubChem CID23099959
Molecular FormulaC22H15Cl2F3N2O2S
Molecular Weight499.34 g/mol
Exact Mass498.02
IUPAC Name3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc(Cl)c2)cc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H15Cl2F3N2O2S/c23-14-3-1-2-13(10-14)21(31)28-16-5-7-17(8-6-16)32-12-20(30)29-19-9-4-15(24)11-18(19)22(25,26)27/h1-11H,12H2,(H,28,31)(H,29,30)
InChIKeyMXHUIUHGAPXFMM-UHFFFAOYSA-N
XLogP7.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.34
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098202
3-chloro-N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22781799
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23095262
N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904197
2-(4-bromophenyl)sulfanyl-N-[4-chloro-2-(trifluoromethyl)phenyl]acetamide
CID 5140284
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170728
N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]pentanamide
CID 22781764
3-chloro-N-[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22775712
N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22190071
N-[(Z)-3-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189441
3-chloro-N-[4-[2-oxo-2-(4-phenoxyanilino)ethyl]sulfanylphenyl]benzamide
CID 23098901
2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895929

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide (CID 23099959) is 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide is O=C(CSc1ccc(NC(=O)c2cccc(Cl)c2)cc1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide?
The InChIKey is MXHUIUHGAPXFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N2O2S/c23-14-3-1-2-13(10-14)21(31)28-16-5-7-17(8-6-16)32-12-20(30)29-19-9-4-15(24)11-18(19)22(25,26)27/h1-11H,12H2,(H,28,31)(H,29,30).
What are the key properties of 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide?
3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide has a molecular weight of 499.34 g/mol, XLogP of 7.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23099959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).