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

C28H20ClF3N2O2S — CID 21169020

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

3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (PubChem CID 21169020) has the molecular formula C28H20ClF3N2O2S and a molecular weight of 540.99 g/mol. Its IUPAC name is 3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
• PubChem CID: 21169020
• Molecular Formula: C28H20ClF3N2O2S
• Molecular Weight: 540.99 g/mol
• Exact Mass: 540.09
• IUPAC Name: 3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)c1cccc(Cl)c1
• InChI: InChI=1S/C28H20ClF3N2O2S/c29-21-10-4-8-19(16-21)26(35)33-22-12-14-24(15-13-22)37-25(18-6-2-1-3-7-18)27(36)34-23-11-5-9-20(17-23)28(30,31)32/h1-17,25H,(H,33,35)(H,34,36)
• InChIKey: RXKVVPBTOXVFIR-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.99
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide (CID 21169020) is 3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1)c1cccc(Cl)c1.

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

The InChIKey is RXKVVPBTOXVFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N2O2S/c29-21-10-4-8-19(16-21)26(35)33-22-12-14-24(15-13-22)37-25(18-6-2-1-3-7-18)27(36)34-23-11-5-9-20(17-23)28(30,31)32/h1-17,25H,(H,33,35)(H,34,36).

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

3-chloro-N-[4-[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide has a molecular weight of 540.99 g/mol, XLogP of 8.08, 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-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 21169020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).