2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide

C36H36ClN5O5S — CID 24885417

About 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide

2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide (PubChem CID 24885417) has the molecular formula C36H36ClN5O5S and a molecular weight of 686.23 g/mol. Its IUPAC name is 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide
• PubChem CID: 24885417
• Molecular Formula: C36H36ClN5O5S
• Molecular Weight: 686.23 g/mol
• Exact Mass: 685.21
• IUPAC Name: 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide
• SMILES: Cc1cc(Cl)cc(C)c1S(=O)(=O)N1c2ccccc2NC(=O)C1CC(=O)NC(Cc1ccc(-c2ccccn2)cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C36H36ClN5O5S/c1-23-19-27(37)20-24(2)34(23)48(46,47)42-31-11-4-3-10-29(31)40-35(44)32(42)22-33(43)39-30(36(45)41-17-7-8-18-41)21-25-12-14-26(15-13-25)28-9-5-6-16-38-28/h3-6,9-16,19-20,30,32H,7-8,17-18,21-22H2,1-2H3,(H,39,43)(H,40,44)
• InChIKey: ZPHNJFQNRZKTDR-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.23
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide?

The IUPAC name of 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide (CID 24885417) is 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide.

What is the SMILES notation for 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide?

The canonical SMILES for 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide is Cc1cc(Cl)cc(C)c1S(=O)(=O)N1c2ccccc2NC(=O)C1CC(=O)NC(Cc1ccc(-c2ccccn2)cc1)C(=O)N1CCCC1.

What is the InChIKey of 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide?

The InChIKey is ZPHNJFQNRZKTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN5O5S/c1-23-19-27(37)20-24(2)34(23)48(46,47)42-31-11-4-3-10-29(31)40-35(44)32(42)22-33(43)39-30(36(45)41-17-7-8-18-41)21-25-12-14-26(15-13-25)28-9-5-6-16-38-28/h3-6,9-16,19-20,30,32H,7-8,17-18,21-22H2,1-2H3,(H,39,43)(H,40,44).

What are the key properties of 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide?

2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide has a molecular weight of 686.23 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide is sourced from PubChem (CID 24885417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).