N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide

C32H31N5O6S — CID 57448579

About N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide (PubChem CID 57448579) has the molecular formula C32H31N5O6S and a molecular weight of 613.70 g/mol. Its IUPAC name is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide
• PubChem CID: 57448579
• Molecular Formula: C32H31N5O6S
• Molecular Weight: 613.70 g/mol
• Exact Mass: 613.20
• IUPAC Name: N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide
• SMILES: COc1cccc(CCC(=O)Nc2cccc(S(=O)(=O)Nc3nc4ccccc4nc3Nc3cc(OC)cc(OC)c3)c2)c1
• InChI: InChI=1S/C32H31N5O6S/c1-41-24-10-6-8-21(16-24)14-15-30(38)33-22-9-7-11-27(19-22)44(39,40)37-32-31(35-28-12-4-5-13-29(28)36-32)34-23-17-25(42-2)20-26(18-23)43-3/h4-13,16-20H,14-15H2,1-3H3,(H,33,38)(H,34,35)(H,36,37)
• InChIKey: XNXQDAFWYBZHQR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide (CID 57448579) is N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide.

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

The canonical SMILES for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)Nc2cccc(S(=O)(=O)Nc3nc4ccccc4nc3Nc3cc(OC)cc(OC)c3)c2)c1.

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

The InChIKey is XNXQDAFWYBZHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O6S/c1-41-24-10-6-8-21(16-24)14-15-30(38)33-22-9-7-11-27(19-22)44(39,40)37-32-31(35-28-12-4-5-13-29(28)36-32)34-23-17-25(42-2)20-26(18-23)43-3/h4-13,16-20H,14-15H2,1-3H3,(H,33,38)(H,34,35)(H,36,37).

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

N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide has a molecular weight of 613.70 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 57448579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).