2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide

C30H34ClN5O4S — CID 22064838

About 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide

2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide (PubChem CID 22064838) has the molecular formula C30H34ClN5O4S and a molecular weight of 596.15 g/mol. Its IUPAC name is 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide
• PubChem CID: 22064838
• Molecular Formula: C30H34ClN5O4S
• Molecular Weight: 596.15 g/mol
• Exact Mass: 595.20
• IUPAC Name: 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide
• SMILES: Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)NCCC2CCN(c3ccncc3)CC2)c(C)cc1Cl
• InChI: InChI=1S/C30H34ClN5O4S/c1-20-18-28(21(2)17-24(20)31)41(39,40)36-26-6-4-3-5-25(26)34-30(38)27(36)19-29(37)33-14-7-22-10-15-35(16-11-22)23-8-12-32-13-9-23/h3-6,8-9,12-13,17-18,22,27H,7,10-11,14-16,19H2,1-2H3,(H,33,37)(H,34,38)
• InChIKey: DZPZLJJPUOYOBZ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.15
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide (CID 22064838) is 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide.

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

The canonical SMILES for 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide is Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)NCCC2CCN(c3ccncc3)CC2)c(C)cc1Cl.

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

The InChIKey is DZPZLJJPUOYOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O4S/c1-20-18-28(21(2)17-24(20)31)41(39,40)36-26-6-4-3-5-25(26)34-30(38)27(36)19-29(37)33-14-7-22-10-15-35(16-11-22)23-8-12-32-13-9-23/h3-6,8-9,12-13,17-18,22,27H,7,10-11,14-16,19H2,1-2H3,(H,33,37)(H,34,38).

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

2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide has a molecular weight of 596.15 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]acetamide is sourced from PubChem (CID 22064838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).