N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide

C25H22ClN5O5S — CID 137122669

About N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide

N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide (PubChem CID 137122669) has the molecular formula C25H22ClN5O5S and a molecular weight of 540.00 g/mol. Its IUPAC name is N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide
• PubChem CID: 137122669
• Molecular Formula: C25H22ClN5O5S
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.10
• IUPAC Name: N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc([C@H](O)/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2nc3ccc(Cl)cc3[nH]c2=O)cc1
• InChI: InChI=1S/C25H22ClN5O5S/c1-14-3-10-19(11-4-14)37(35,36)31-30-22(24(33)16-5-8-18(9-6-16)27-15(2)32)23-25(34)29-21-13-17(26)7-12-20(21)28-23/h3-13,24,31,33H,1-2H3,(H,27,32)(H,29,34)/b30-22+/t24-/m0/s1
• InChIKey: DCHZSJYKFGMDRZ-AANIWDRRSA-N
• XLogP: 3.26
• TPSA: 153.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide?

The IUPAC name of N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide (CID 137122669) is N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide?

The canonical SMILES for N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide is CC(=O)Nc1ccc([C@H](O)/C(=N/NS(=O)(=O)c2ccc(C)cc2)c2nc3ccc(Cl)cc3[nH]c2=O)cc1.

What is the InChIKey of N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide?

The InChIKey is DCHZSJYKFGMDRZ-AANIWDRRSA-N. The full InChI is InChI=1S/C25H22ClN5O5S/c1-14-3-10-19(11-4-14)37(35,36)31-30-22(24(33)16-5-8-18(9-6-16)27-15(2)32)23-25(34)29-21-13-17(26)7-12-20(21)28-23/h3-13,24,31,33H,1-2H3,(H,27,32)(H,29,34)/b30-22+/t24-/m0/s1.

What are the key properties of N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide?

N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide has a molecular weight of 540.00 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S,2E)-2-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-1-hydroxy-2-[(4-methylphenyl)sulfonylhydrazinylidene]ethyl]phenyl]acetamide is sourced from PubChem (CID 137122669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).