[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

C22H22N4O6S — CID 55449489

About [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (PubChem CID 55449489) has the molecular formula C22H22N4O6S and a molecular weight of 470.51 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
• PubChem CID: 55449489
• Molecular Formula: C22H22N4O6S
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.13
• IUPAC Name: [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
• SMILES: CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)CCn3nnc4ccccc4c3=O)ccc21
• InChI: InChI=1S/C22H22N4O6S/c1-33(30,31)26-11-4-5-15-13-16(8-9-19(15)26)20(27)14-32-21(28)10-12-25-22(29)17-6-2-3-7-18(17)23-24-25/h2-3,6-9,13H,4-5,10-12,14H2,1H3
• InChIKey: DCDBQJVXQCHMQC-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 128.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate (CID 55449489) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate.

What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)CCn3nnc4ccccc4c3=O)ccc21.

What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

The InChIKey is DCDBQJVXQCHMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6S/c1-33(30,31)26-11-4-5-15-13-16(8-9-19(15)26)20(27)14-32-21(28)10-12-25-22(29)17-6-2-3-7-18(17)23-24-25/h2-3,6-9,13H,4-5,10-12,14H2,1H3.

What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate?

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate has a molecular weight of 470.51 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate is sourced from PubChem (CID 55449489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).