2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide

C27H27N3O5S — CID 1272473

About 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide

2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide (PubChem CID 1272473) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide
• PubChem CID: 1272473
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)NC(=O)Cc2ccccc2)c(C)c1
• InChI: InChI=1S/C27H27N3O5S/c1-17-13-18(2)26(19(3)14-17)36(34,35)30-22-12-8-7-11-21(22)28-27(33)23(30)16-25(32)29-24(31)15-20-9-5-4-6-10-20/h4-14,23H,15-16H2,1-3H3,(H,28,33)(H,29,31,32)/t23-/m0/s1
• InChIKey: VUHWPPUSUQQZCY-QHCPKHFHSA-N
• XLogP: 3.40
• TPSA: 112.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide?

The IUPAC name of 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide (CID 1272473) is 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide.

What is the SMILES notation for 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide?

The canonical SMILES for 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide is Cc1cc(C)c(S(=O)(=O)N2c3ccccc3NC(=O)[C@@H]2CC(=O)NC(=O)Cc2ccccc2)c(C)c1.

What is the InChIKey of 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide?

The InChIKey is VUHWPPUSUQQZCY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-17-13-18(2)26(19(3)14-17)36(34,35)30-22-12-8-7-11-21(22)28-27(33)23(30)16-25(32)29-24(31)15-20-9-5-4-6-10-20/h4-14,23H,15-16H2,1-3H3,(H,28,33)(H,29,31,32)/t23-/m0/s1.

What are the key properties of 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide?

2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide has a molecular weight of 505.60 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]-N-(2-phenylacetyl)acetamide is sourced from PubChem (CID 1272473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).