N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide

C24H22Cl2N4O4S — CID 11284009

About N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide

N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (PubChem CID 11284009) has the molecular formula C24H22Cl2N4O4S and a molecular weight of 533.44 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• PubChem CID: 11284009
• Molecular Formula: C24H22Cl2N4O4S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 532.07
• IUPAC Name: N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide
• SMILES: Nc1ccc(CCNC(=O)C[C@@H]2C(=O)Nc3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C24H22Cl2N4O4S/c25-18-10-9-17(13-19(18)26)35(33,34)30-21-4-2-1-3-20(21)29-24(32)22(30)14-23(31)28-12-11-15-5-7-16(27)8-6-15/h1-10,13,22H,11-12,14,27H2,(H,28,31)(H,29,32)/t22-/m1/s1
• InChIKey: OBEBQGRJOSOHQM-JOCHJYFZSA-N
• XLogP: 3.84
• TPSA: 121.60 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	533.44
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

The IUPAC name of N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide (CID 11284009) is N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide.

What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is Nc1ccc(CCNC(=O)C[C@@H]2C(=O)Nc3ccccc3N2S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1.

What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

The InChIKey is OBEBQGRJOSOHQM-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22Cl2N4O4S/c25-18-10-9-17(13-19(18)26)35(33,34)30-21-4-2-1-3-20(21)29-24(32)22(30)14-23(31)28-12-11-15-5-7-16(27)8-6-15/h1-10,13,22H,11-12,14,27H2,(H,28,31)(H,29,32)/t22-/m1/s1.

What are the key properties of N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide?

N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide has a molecular weight of 533.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-aminophenyl)ethyl]-2-[(2R)-1-(3,4-dichlorophenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 11284009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).