[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

C27H27NO5S — CID 4244240

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (PubChem CID 4244240) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
• PubChem CID: 4244240
• Molecular Formula: C27H27NO5S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.16
• IUPAC Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
• SMILES: Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1C
• InChI: InChI=1S/C27H27NO5S/c1-18-13-20(3)25(14-19(18)2)26(29)17-33-27(30)22-9-6-10-24(15-22)34(31,32)28-12-11-21-7-4-5-8-23(21)16-28/h4-10,13-15H,11-12,16-17H2,1-3H3
• InChIKey: FPAZSEVVSVXQTQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate (CID 4244240) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate.

What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is Cc1cc(C)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)cc1C.

What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

The InChIKey is FPAZSEVVSVXQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-18-13-20(3)25(14-19(18)2)26(29)17-33-27(30)22-9-6-10-24(15-22)34(31,32)28-12-11-21-7-4-5-8-23(21)16-28/h4-10,13-15H,11-12,16-17H2,1-3H3.

What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate?

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate has a molecular weight of 477.58 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate is sourced from PubChem (CID 4244240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).