N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide

C26H25F2N3O4S — CID 142205861

About N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide

N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide (PubChem CID 142205861) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide
• PubChem CID: 142205861
• Molecular Formula: C26H25F2N3O4S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.15
• IUPAC Name: N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N2c3cc(F)c(F)cc3NC(=O)C2CC(=O)NCc2ccccc2)c(C)c1
• InChI: InChI=1S/C26H25F2N3O4S/c1-15-9-16(2)25(17(3)10-15)36(34,35)31-22-12-20(28)19(27)11-21(22)30-26(33)23(31)13-24(32)29-14-18-7-5-4-6-8-18/h4-12,23H,13-14H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: FIZKWIKTVCYOLY-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide?

The IUPAC name of N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide (CID 142205861) is N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide?

The canonical SMILES for N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide is Cc1cc(C)c(S(=O)(=O)N2c3cc(F)c(F)cc3NC(=O)C2CC(=O)NCc2ccccc2)c(C)c1.

What is the InChIKey of N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide?

The InChIKey is FIZKWIKTVCYOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c1-15-9-16(2)25(17(3)10-15)36(34,35)31-22-12-20(28)19(27)11-21(22)30-26(33)23(31)13-24(32)29-14-18-7-5-4-6-8-18/h4-12,23H,13-14H2,1-3H3,(H,29,32)(H,30,33).

What are the key properties of N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide?

N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide has a molecular weight of 513.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[6,7-difluoro-3-oxo-1-(2,4,6-trimethylphenyl)sulfonyl-2,4-dihydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 142205861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).