[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C26H23F3N2O5S — CID 4983420

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 4983420) has the molecular formula C26H23F3N2O5S and a molecular weight of 532.54 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 4983420
• Molecular Formula: C26H23F3N2O5S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.13
• IUPAC Name: [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H23F3N2O5S/c27-26(28,29)21-12-6-7-13-22(21)30-24(32)17-36-25(33)16-23-20-11-5-4-8-18(20)14-15-31(23)37(34,35)19-9-2-1-3-10-19/h1-13,23H,14-17H2,(H,30,32)
• InChIKey: QKVDPRLKXWQVHJ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 4983420) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is O=C(COC(=O)CC1c2ccccc2CCN1S(=O)(=O)c1ccccc1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is QKVDPRLKXWQVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O5S/c27-26(28,29)21-12-6-7-13-22(21)30-24(32)17-36-25(33)16-23-20-11-5-4-8-18(20)14-15-31(23)37(34,35)19-9-2-1-3-10-19/h1-13,23H,14-17H2,(H,30,32).

What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 532.54 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 4983420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).