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

C27H34ClN5O5S — CID 22064926

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

N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (PubChem CID 22064926) has the molecular formula C27H34ClN5O5S and a molecular weight of 576.12 g/mol. Its IUPAC name is N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• PubChem CID: 22064926
• Molecular Formula: C27H34ClN5O5S
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• SMILES: Cc1cc(S(=O)(=O)N2c3ccccc3NC(=O)C2CC(=O)NCCC2CCN(C(=O)CN)CC2)c(C)cc1Cl
• InChI: InChI=1S/C27H34ClN5O5S/c1-17-14-24(18(2)13-20(17)28)39(37,38)33-22-6-4-3-5-21(22)31-27(36)23(33)15-25(34)30-10-7-19-8-11-32(12-9-19)26(35)16-29/h3-6,13-14,19,23H,7-12,15-16,29H2,1-2H3,(H,30,34)(H,31,36)
• InChIKey: AOHKSOFDCHIVQN-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 141.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (CID 22064926) is N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

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

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

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

The InChIKey is AOHKSOFDCHIVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O5S/c1-17-14-24(18(2)13-20(17)28)39(37,38)33-22-6-4-3-5-21(22)31-27(36)23(33)15-25(34)30-10-7-19-8-11-32(12-9-19)26(35)16-29/h3-6,13-14,19,23H,7-12,15-16,29H2,1-2H3,(H,30,34)(H,31,36).

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

N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide has a molecular weight of 576.12 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(2-aminoacetyl)piperidin-4-yl]ethyl]-2-[1-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 22064926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).