3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

C28H19Cl2F3N2O2S — CID 21170728

About 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide

3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (PubChem CID 21170728) has the molecular formula C28H19Cl2F3N2O2S and a molecular weight of 575.44 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• PubChem CID: 21170728
• Molecular Formula: C28H19Cl2F3N2O2S
• Molecular Weight: 575.44 g/mol
• Exact Mass: 574.05
• IUPAC Name: 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1)c1cccc(Cl)c1
• InChI: InChI=1S/C28H19Cl2F3N2O2S/c29-19-8-4-7-18(15-19)26(36)34-21-10-12-22(13-11-21)38-25(17-5-2-1-3-6-17)27(37)35-24-14-9-20(30)16-23(24)28(31,32)33/h1-16,25H,(H,34,36)(H,35,37)
• InChIKey: YTTNAXPPKWBHJC-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The IUPAC name of 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide (CID 21170728) is 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)cc1)c1cccc(Cl)c1.

What is the InChIKey of 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

The InChIKey is YTTNAXPPKWBHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2F3N2O2S/c29-19-8-4-7-18(15-19)26(36)34-21-10-12-22(13-11-21)38-25(17-5-2-1-3-6-17)27(37)35-24-14-9-20(30)16-23(24)28(31,32)33/h1-16,25H,(H,34,36)(H,35,37).

What are the key properties of 3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide?

3-chloro-N-[4-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide has a molecular weight of 575.44 g/mol, XLogP of 8.74, 7 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-oxo-1-phenylethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21170728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).