N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide

C52H53BrN12O9S2 — CID 145495818

About N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide

N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide (PubChem CID 145495818) has the molecular formula C52H53BrN12O9S2 and a molecular weight of 1134.11 g/mol. Its IUPAC name is N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide.

Molecular Properties

• Compound Name: N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide
• PubChem CID: 145495818
• Molecular Formula: C52H53BrN12O9S2
• Molecular Weight: 1134.11 g/mol
• Exact Mass: 1132.27
• IUPAC Name: N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide
• SMILES: CCCNCC(=O)Nc1cccc(S(=O)(=O)Nc2nc3cc(-c4cc(Br)c(Nc5nc6ccccc6nc5NS(=O)(=O)c5cccc(NC(=O)CN(C)C)c5)cc4OC)ccc3nc2Nc2cc(OC)cc(OC)c2)c1
• InChI: InChI=1S/C52H53BrN12O9S2/c1-7-20-54-29-47(66)55-32-12-10-14-37(24-32)75(68,69)63-51-49(57-34-22-35(72-4)26-36(23-34)73-5)59-43-19-18-31(21-45(43)62-51)39-27-40(53)44(28-46(39)74-6)61-50-52(60-42-17-9-8-16-41(42)58-50)64-76(70,71)38-15-11-13-33(25-38)56-48(67)30-65(2)3/h8-19,21-28,54H,7,20,29-30H2,1-6H3,(H,55,66)(H,56,67)(H,57,59)(H,58,61)(H,60,64)(H,62,63)
• InChIKey: PMUIGBHQPDGWKF-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 269.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1134.11
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide?

The IUPAC name of N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide (CID 145495818) is N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide.

What is the SMILES notation for N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide?

The canonical SMILES for N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide is CCCNCC(=O)Nc1cccc(S(=O)(=O)Nc2nc3cc(-c4cc(Br)c(Nc5nc6ccccc6nc5NS(=O)(=O)c5cccc(NC(=O)CN(C)C)c5)cc4OC)ccc3nc2Nc2cc(OC)cc(OC)c2)c1.

What is the InChIKey of N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide?

The InChIKey is PMUIGBHQPDGWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53BrN12O9S2/c1-7-20-54-29-47(66)55-32-12-10-14-37(24-32)75(68,69)63-51-49(57-34-22-35(72-4)26-36(23-34)73-5)59-43-19-18-31(21-45(43)62-51)39-27-40(53)44(28-46(39)74-6)61-50-52(60-42-17-9-8-16-41(42)58-50)64-76(70,71)38-15-11-13-33(25-38)56-48(67)30-65(2)3/h8-19,21-28,54H,7,20,29-30H2,1-6H3,(H,55,66)(H,56,67)(H,57,59)(H,58,61)(H,60,64)(H,62,63).

What are the key properties of N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide?

N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide has a molecular weight of 1134.11 g/mol, XLogP of 8.56, 22 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[7-[5-bromo-4-[[3-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]sulfonylamino]quinoxalin-2-yl]amino]-2-methoxyphenyl]-3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-2-(propylamino)acetamide is sourced from PubChem (CID 145495818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).