N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide

C29H33N7O5S — CID 143443028

About N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide (PubChem CID 143443028) has the molecular formula C29H33N7O5S and a molecular weight of 591.69 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide.

Molecular Properties

• Compound Name: N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide
• PubChem CID: 143443028
• Molecular Formula: C29H33N7O5S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.23
• IUPAC Name: N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide
• SMILES: C=CCNCCNCC(=O)Nc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1
• InChI: InChI=1S/C29H33N7O5S/c1-4-12-30-13-14-31-19-27(37)32-20-8-7-9-24(17-20)42(38,39)36-29-28(34-25-10-5-6-11-26(25)35-29)33-21-15-22(40-2)18-23(16-21)41-3/h4-11,15-18,30-31H,1,12-14,19H2,2-3H3,(H,32,37)(H,33,34)(H,35,36)
• InChIKey: YMBCJLVBHHUFLU-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 155.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide (CID 143443028) is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide.

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

The canonical SMILES for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide is C=CCNCCNCC(=O)Nc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1.

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

The InChIKey is YMBCJLVBHHUFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5S/c1-4-12-30-13-14-31-19-27(37)32-20-8-7-9-24(17-20)42(38,39)36-29-28(34-25-10-5-6-11-26(25)35-29)33-21-15-22(40-2)18-23(16-21)41-3/h4-11,15-18,30-31H,1,12-14,19H2,2-3H3,(H,32,37)(H,33,34)(H,35,36).

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

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide has a molecular weight of 591.69 g/mol, XLogP of 3.50, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-[2-(prop-2-enylamino)ethylamino]acetamide is sourced from PubChem (CID 143443028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).