N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide

C22H24N6O6S — CID 122642841

About N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide

N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide (PubChem CID 122642841) has the molecular formula C22H24N6O6S and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide
• PubChem CID: 122642841
• Molecular Formula: C22H24N6O6S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.15
• IUPAC Name: N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn[nH]c2)c(OCCCO)c(OC)c1
• InChI: InChI=1S/C22H24N6O6S/c1-32-14-10-18(20(19(11-14)33-2)34-9-5-8-29)27-21-22(26-17-7-4-3-6-16(17)25-21)28-35(30,31)15-12-23-24-13-15/h3-4,6-7,10-13,29H,5,8-9H2,1-2H3,(H,23,24)(H,25,27)(H,26,28)
• InChIKey: RFDNPVWOPIQQRP-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 160.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	2.68
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-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide?

The IUPAC name of N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide (CID 122642841) is N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide.

What is the SMILES notation for N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide?

The canonical SMILES for N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn[nH]c2)c(OCCCO)c(OC)c1.

What is the InChIKey of N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide?

The InChIKey is RFDNPVWOPIQQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O6S/c1-32-14-10-18(20(19(11-14)33-2)34-9-5-8-29)27-21-22(26-17-7-4-3-6-16(17)25-21)28-35(30,31)15-12-23-24-13-15/h3-4,6-7,10-13,29H,5,8-9H2,1-2H3,(H,23,24)(H,25,27)(H,26,28).

What are the key properties of N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide?

N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide has a molecular weight of 500.54 g/mol, XLogP of 2.68, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 122642841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).