3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyridazine-4-carboxamide

C27H23N7O5S — CID 69082299

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

3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyridazine-4-carboxamide (PubChem CID 69082299) has the molecular formula C27H23N7O5S and a molecular weight of 557.59 g/mol. Its IUPAC name is 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyridazine-4-carboxamide
• PubChem CID: 69082299
• Molecular Formula: C27H23N7O5S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.15
• IUPAC Name: 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyridazine-4-carboxamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(-c3nnccc3C(N)=O)c2)cc(OC)c1
• InChI: InChI=1S/C27H23N7O5S/c1-38-18-13-17(14-19(15-18)39-2)30-26-27(32-23-9-4-3-8-22(23)31-26)34-40(36,37)20-7-5-6-16(12-20)24-21(25(28)35)10-11-29-33-24/h3-15H,1-2H3,(H2,28,35)(H,30,31)(H,32,34)
• InChIKey: JCALXLNYQIXVKX-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 171.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyridazine-4-carboxamide (CID 69082299) is 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyridazine-4-carboxamide.

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

The canonical SMILES for 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyridazine-4-carboxamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(-c3nnccc3C(N)=O)c2)cc(OC)c1.

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

The InChIKey is JCALXLNYQIXVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O5S/c1-38-18-13-17(14-19(15-18)39-2)30-26-27(32-23-9-4-3-8-22(23)31-26)34-40(36,37)20-7-5-6-16(12-20)24-21(25(28)35)10-11-29-33-24/h3-15H,1-2H3,(H2,28,35)(H,30,31)(H,32,34).

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

3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyridazine-4-carboxamide has a molecular weight of 557.59 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 69082299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).