2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C27H19Cl3N2O2S — CID 21169072

IUPAC2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H19Cl3N2O2S/c28-18-10-15-21(23(30)16-18)26(33)31-19-11-13-20(14-12-19)35-25(17-6-2-1-3-7-17)27(34)32-24-9-5-4-8-22(24)29/h1-16,25H,(H,31,33)(H,32,34)
InChIKeyZUEJUYKWCBWLFQ-UHFFFAOYSA-N
MW541.89 g/mol
LogP8.37
Rot. Bonds7

About 2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 21169072) has the molecular formula C27H19Cl3N2O2S and a molecular weight of 541.89 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
PubChem CID21169072
Molecular FormulaC27H19Cl3N2O2S
Molecular Weight541.89 g/mol
Exact Mass540.02
IUPAC Name2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C27H19Cl3N2O2S/c28-18-10-15-21(23(30)16-18)26(33)31-19-11-13-20(14-12-19)35-25(17-6-2-1-3-7-17)27(34)32-24-9-5-4-8-22(24)29/h1-16,25H,(H,31,33)(H,32,34)
InChIKeyZUEJUYKWCBWLFQ-UHFFFAOYSA-N
XLogP8.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.89
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785345
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 21167548
2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170406
2,4-dichloro-N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902308
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 21167890
8-[[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786597
N-(2-chlorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904145
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide
CID 18902302
8-[[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786606
N-(2,5-dichlorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712860
2,4-dichloro-N-[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170734
N-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23101325

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 21169072) is 2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
The InChIKey is ZUEJUYKWCBWLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl3N2O2S/c28-18-10-15-21(23(30)16-18)26(33)31-19-11-13-20(14-12-19)35-25(17-6-2-1-3-7-17)27(34)32-24-9-5-4-8-22(24)29/h1-16,25H,(H,31,33)(H,32,34).
What are the key properties of 2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?
2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 541.89 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21169072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).