N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

C27H29N5O7S — CID 56966768

About N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide

N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (PubChem CID 56966768) has the molecular formula C27H29N5O7S and a molecular weight of 567.62 g/mol. Its IUPAC name is N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
• PubChem CID: 56966768
• Molecular Formula: C27H29N5O7S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.18
• IUPAC Name: N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCCCO)c(OC)c1
• InChI: InChI=1S/C27H29N5O7S/c1-17(34)28-18-9-11-20(12-10-18)40(35,36)32-27-26(29-21-7-4-5-8-22(21)30-27)31-23-15-19(37-2)16-24(38-3)25(23)39-14-6-13-33/h4-5,7-12,15-16,33H,6,13-14H2,1-3H3,(H,28,34)(H,29,31)(H,30,32)
• InChIKey: HPQBYRWLECBWCF-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 161.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The IUPAC name of N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide (CID 56966768) is N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c(OCCCO)c(OC)c1.

What is the InChIKey of N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

The InChIKey is HPQBYRWLECBWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O7S/c1-17(34)28-18-9-11-20(12-10-18)40(35,36)32-27-26(29-21-7-4-5-8-22(21)30-27)31-23-15-19(37-2)16-24(38-3)25(23)39-14-6-13-33/h4-5,7-12,15-16,33H,6,13-14H2,1-3H3,(H,28,34)(H,29,31)(H,30,32).

What are the key properties of N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide?

N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide has a molecular weight of 567.62 g/mol, XLogP of 3.91, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 56966768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).