1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide

C26H26N6O5S — CID 57448487

About 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide

1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 57448487) has the molecular formula C26H26N6O5S and a molecular weight of 534.60 g/mol. Its IUPAC name is 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 57448487
• Molecular Formula: C26H26N6O5S
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.17
• IUPAC Name: 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C3(N)CC3)c2)cc(OC)c1
• InChI: InChI=1S/C26H26N6O5S/c1-36-18-12-17(13-19(15-18)37-2)28-23-24(31-22-9-4-3-8-21(22)30-23)32-38(34,35)20-7-5-6-16(14-20)29-25(33)26(27)10-11-26/h3-9,12-15H,10-11,27H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)
• InChIKey: YOQUBLUCVGJGOP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 157.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide (CID 57448487) is 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C3(N)CC3)c2)cc(OC)c1.

What is the InChIKey of 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is YOQUBLUCVGJGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5S/c1-36-18-12-17(13-19(15-18)37-2)28-23-24(31-22-9-4-3-8-21(22)30-23)32-38(34,35)20-7-5-6-16(14-20)29-25(33)26(27)10-11-26/h3-9,12-15H,10-11,27H2,1-2H3,(H,28,30)(H,29,33)(H,31,32).

What are the key properties of 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide?

1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 57448487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).