3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide

C32H31N5O6S — CID 90796373

About 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide

3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 90796373) has the molecular formula C32H31N5O6S and a molecular weight of 613.70 g/mol. Its IUPAC name is 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 90796373
• Molecular Formula: C32H31N5O6S
• Molecular Weight: 613.70 g/mol
• Exact Mass: 613.20
• IUPAC Name: 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(C(CC(N)=O)c2cccc(S(=O)(=O)Nc3nc4ccccc4nc3Nc3cc(OC)cc(OC)c3)c2)cc1
• InChI: InChI=1S/C32H31N5O6S/c1-41-23-13-11-20(12-14-23)27(19-30(33)38)21-7-6-8-26(15-21)44(39,40)37-32-31(35-28-9-4-5-10-29(28)36-32)34-22-16-24(42-2)18-25(17-22)43-3/h4-18,27H,19H2,1-3H3,(H2,33,38)(H,34,35)(H,36,37)
• InChIKey: PHCIHXJJNOXWIC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 154.76 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	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide (CID 90796373) is 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide.

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

The canonical SMILES for 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(N)=O)c2cccc(S(=O)(=O)Nc3nc4ccccc4nc3Nc3cc(OC)cc(OC)c3)c2)cc1.

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

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

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

3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 613.70 g/mol, XLogP of 5.21, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 90796373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).