3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

C29H31ClN6O4S — CID 57448629

About 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 57448629) has the molecular formula C29H31ClN6O4S and a molecular weight of 595.13 g/mol. Its IUPAC name is 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• PubChem CID: 57448629
• Molecular Formula: C29H31ClN6O4S
• Molecular Weight: 595.13 g/mol
• Exact Mass: 594.18
• IUPAC Name: 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
• SMILES: COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3)c2)c1
• InChI: InChI=1S/C29H31ClN6O4S/c1-40-21-12-13-23(30)26(19-21)34-27-28(33-25-11-3-2-10-24(25)32-27)35-41(38,39)22-9-6-8-20(18-22)29(37)31-14-7-17-36-15-4-5-16-36/h2-3,6,8-13,18-19H,4-5,7,14-17H2,1H3,(H,31,37)(H,32,34)(H,33,35)
• InChIKey: LDRYDBSUULYUAY-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.13
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The IUPAC name of 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide (CID 57448629) is 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide.

What is the SMILES notation for 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The canonical SMILES for 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C(=O)NCCCN3CCCC3)c2)c1.

What is the InChIKey of 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

The InChIKey is LDRYDBSUULYUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O4S/c1-40-21-12-13-23(30)26(19-21)34-27-28(33-25-11-3-2-10-24(25)32-27)35-41(38,39)22-9-6-8-20(18-22)29(37)31-14-7-17-36-15-4-5-16-36/h2-3,6,8-13,18-19H,4-5,7,14-17H2,1H3,(H,31,37)(H,32,34)(H,33,35).

What are the key properties of 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide?

3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 595.13 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-chloro-5-methoxyanilino)quinoxalin-2-yl]sulfamoyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 57448629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).