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

C26H28N6O5S — CID 59249193

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

(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide (PubChem CID 59249193) has the molecular formula C26H28N6O5S and a molecular weight of 536.61 g/mol. Its IUPAC name is (2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide
• PubChem CID: 59249193
• Molecular Formula: C26H28N6O5S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.18
• IUPAC Name: (2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1
• InChI: InChI=1S/C26H28N6O5S/c1-16(27-2)26(33)29-17-8-7-9-21(14-17)38(34,35)32-25-24(30-22-10-5-6-11-23(22)31-25)28-18-12-19(36-3)15-20(13-18)37-4/h5-16,27H,1-4H3,(H,28,30)(H,29,33)(H,31,32)/t16-/m0/s1
• InChIKey: IEYPVZBFZMGQFT-INIZCTEOSA-N
• XLogP: 3.74
• TPSA: 143.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide (CID 59249193) is (2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide.

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

The canonical SMILES for (2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(OC)cc(OC)c2)c1.

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

The InChIKey is IEYPVZBFZMGQFT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28N6O5S/c1-16(27-2)26(33)29-17-8-7-9-21(14-17)38(34,35)32-25-24(30-22-10-5-6-11-23(22)31-25)28-18-12-19(36-3)15-20(13-18)37-4/h5-16,27H,1-4H3,(H,28,30)(H,29,33)(H,31,32)/t16-/m0/s1.

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

(2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide has a molecular weight of 536.61 g/mol, XLogP of 3.74, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(methylamino)propanamide is sourced from PubChem (CID 59249193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).