2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide

C25H31ClN4O4S — CID 69041609

About 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide

2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide (PubChem CID 69041609) has the molecular formula C25H31ClN4O4S and a molecular weight of 519.07 g/mol. Its IUPAC name is 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide
• PubChem CID: 69041609
• Molecular Formula: C25H31ClN4O4S
• Molecular Weight: 519.07 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide
• SMILES: Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NCCC2CCCCN2)c(C)cc1Cl
• InChI: InChI=1S/C25H31ClN4O4S/c1-16-14-23(17(2)13-19(16)26)35(33,34)30-21-9-4-3-8-20(21)29-25(32)22(30)15-24(31)28-12-10-18-7-5-6-11-27-18/h3-4,8-9,13-14,18,22,27H,5-7,10-12,15H2,1-2H3,(H,28,31)(H,29,32)/t18?,22-/m1/s1
• InChIKey: AWTXRZGKJNMYQN-LMNIDFBRSA-N
• XLogP: 3.51
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.07
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide (CID 69041609) is 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide.

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

The canonical SMILES for 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide is Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)[C@H]2CC(=O)NCCC2CCCCN2)c(C)cc1Cl.

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

The InChIKey is AWTXRZGKJNMYQN-LMNIDFBRSA-N. The full InChI is InChI=1S/C25H31ClN4O4S/c1-16-14-23(17(2)13-19(16)26)35(33,34)30-21-9-4-3-8-20(21)29-25(32)22(30)15-24(31)28-12-10-18-7-5-6-11-27-18/h3-4,8-9,13-14,18,22,27H,5-7,10-12,15H2,1-2H3,(H,28,31)(H,29,32)/t18?,22-/m1/s1.

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

2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide has a molecular weight of 519.07 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(2-piperidin-2-ylethyl)acetamide is sourced from PubChem (CID 69041609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).