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

C25H22Cl3N3O4S — CID 22064827

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

N-benzyl-2-[6,7-dichloro-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (PubChem CID 22064827) has the molecular formula C25H22Cl3N3O4S and a molecular weight of 566.89 g/mol. Its IUPAC name is N-benzyl-2-[6,7-dichloro-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[6,7-dichloro-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• PubChem CID: 22064827
• Molecular Formula: C25H22Cl3N3O4S
• Molecular Weight: 566.89 g/mol
• Exact Mass: 565.04
• IUPAC Name: N-benzyl-2-[6,7-dichloro-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• SMILES: Cc1cc(S(=O)(=O)N2c3cc(Cl)c(Cl)cc3NC(=O)C2CC(=O)NCc2ccccc2)c(C)cc1Cl
• InChI: InChI=1S/C25H22Cl3N3O4S/c1-14-9-23(15(2)8-17(14)26)36(34,35)31-21-11-19(28)18(27)10-20(21)30-25(33)22(31)12-24(32)29-13-16-6-4-3-5-7-16/h3-11,22H,12-13H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: IAAWEIYHTOKGMP-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.89
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[6,7-dichloro-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (CID 22064827) is N-benzyl-2-[6,7-dichloro-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

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

The canonical SMILES for N-benzyl-2-[6,7-dichloro-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is Cc1cc(S(=O)(=O)N2c3cc(Cl)c(Cl)cc3NC(=O)C2CC(=O)NCc2ccccc2)c(C)cc1Cl.

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

The InChIKey is IAAWEIYHTOKGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl3N3O4S/c1-14-9-23(15(2)8-17(14)26)36(34,35)31-21-11-19(28)18(27)10-20(21)30-25(33)22(31)12-24(32)29-13-16-6-4-3-5-7-16/h3-11,22H,12-13H2,1-2H3,(H,29,32)(H,30,33).

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

N-benzyl-2-[6,7-dichloro-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide has a molecular weight of 566.89 g/mol, XLogP of 5.49, 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-dichloro-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 22064827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).