N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

C30H24ClF3N2O4S — CID 18908085

About N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide

N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (PubChem CID 18908085) has the molecular formula C30H24ClF3N2O4S and a molecular weight of 601.05 g/mol. Its IUPAC name is N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
• PubChem CID: 18908085
• Molecular Formula: C30H24ClF3N2O4S
• Molecular Weight: 601.05 g/mol
• Exact Mass: 600.11
• IUPAC Name: N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
• SMILES: COc1cccc(OC)c1C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1
• InChI: InChI=1S/C30H24ClF3N2O4S/c1-39-24-12-7-13-25(40-2)26(24)28(37)35-20-10-6-11-21(17-20)41-27(18-8-4-3-5-9-18)29(38)36-23-15-14-19(31)16-22(23)30(32,33)34/h3-17,27H,1-2H3,(H,35,37)(H,36,38)
• InChIKey: MAZSCBPHNPHZSE-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.05
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The IUPAC name of N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide (CID 18908085) is N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide.

What is the SMILES notation for N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The canonical SMILES for N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c2ccccc2)c1.

What is the InChIKey of N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

The InChIKey is MAZSCBPHNPHZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF3N2O4S/c1-39-24-12-7-13-25(40-2)26(24)28(37)35-20-10-6-11-21(17-20)41-27(18-8-4-3-5-9-18)29(38)36-23-15-14-19(31)16-22(23)30(32,33)34/h3-17,27H,1-2H3,(H,35,37)(H,36,38).

What are the key properties of N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide?

N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide has a molecular weight of 601.05 g/mol, XLogP of 8.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 18908085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).