N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide

C26H25ClF2N4O4S — CID 22065073

About N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide

N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (PubChem CID 22065073) has the molecular formula C26H25ClF2N4O4S and a molecular weight of 563.03 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• PubChem CID: 22065073
• Molecular Formula: C26H25ClF2N4O4S
• Molecular Weight: 563.03 g/mol
• Exact Mass: 562.13
• IUPAC Name: N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• SMILES: Cc1cc(S(=O)(=O)N2c3cc(F)c(F)cc3NC(=O)C2CC(=O)NCCc2ccc(N)cc2)c(C)cc1Cl
• InChI: InChI=1S/C26H25ClF2N4O4S/c1-14-10-24(15(2)9-18(14)27)38(36,37)33-22-12-20(29)19(28)11-21(22)32-26(35)23(33)13-25(34)31-8-7-16-3-5-17(30)6-4-16/h3-6,9-12,23H,7-8,13,30H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: DKEFJBGYZOOMKH-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.03
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (CID 22065073) is N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is Cc1cc(S(=O)(=O)N2c3cc(F)c(F)cc3NC(=O)C2CC(=O)NCCc2ccc(N)cc2)c(C)cc1Cl.

What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

The InChIKey is DKEFJBGYZOOMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O4S/c1-14-10-24(15(2)9-18(14)27)38(36,37)33-22-12-20(29)19(28)11-21(22)32-26(35)23(33)13-25(34)31-8-7-16-3-5-17(30)6-4-16/h3-6,9-12,23H,7-8,13,30H2,1-2H3,(H,31,34)(H,32,35).

What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide has a molecular weight of 563.03 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-aminophenyl)ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-6,7-difluoro-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 22065073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).