2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide

C31H38ClN5O6S — CID 21088966

About 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide

2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide (PubChem CID 21088966) has the molecular formula C31H38ClN5O6S and a molecular weight of 644.19 g/mol. Its IUPAC name is 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-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-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide
• PubChem CID: 21088966
• Molecular Formula: C31H38ClN5O6S
• Molecular Weight: 644.19 g/mol
• Exact Mass: 643.22
• IUPAC Name: 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide
• SMILES: CC1=C(C(=O)N2CCC(CCNC(=O)CC3C(=O)Nc4ccccc4N3S(=O)(=O)c3cc(C)c(Cl)cc3C)CC2)N(C)CO1
• InChI: InChI=1S/C31H38ClN5O6S/c1-19-16-27(20(2)15-23(19)32)44(41,42)37-25-8-6-5-7-24(25)34-30(39)26(37)17-28(38)33-12-9-22-10-13-36(14-11-22)31(40)29-21(3)43-18-35(29)4/h5-8,15-16,22,26H,9-14,17-18H2,1-4H3,(H,33,38)(H,34,39)
• InChIKey: CFTOXGQBHOZZRW-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.19
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-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-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide (CID 21088966) is 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-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-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-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-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide is CC1=C(C(=O)N2CCC(CCNC(=O)CC3C(=O)Nc4ccccc4N3S(=O)(=O)c3cc(C)c(Cl)cc3C)CC2)N(C)CO1.

What is the InChIKey of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide?

The InChIKey is CFTOXGQBHOZZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O6S/c1-19-16-27(20(2)15-23(19)32)44(41,42)37-25-8-6-5-7-24(25)34-30(39)26(37)17-28(38)33-12-9-22-10-13-36(14-11-22)31(40)29-21(3)43-18-35(29)4/h5-8,15-16,22,26H,9-14,17-18H2,1-4H3,(H,33,38)(H,34,39).

What are the key properties of 2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide?

2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[2-[1-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide has a molecular weight of 644.19 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(3,5-dimethyl-2H-1,3-oxazole-4-carbonyl)piperidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 21088966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).