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

C30H30N6O6S — CID 57448509

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

1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide (PubChem CID 57448509) has the molecular formula C30H30N6O6S and a molecular weight of 602.67 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide
• PubChem CID: 57448509
• Molecular Formula: C30H30N6O6S
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.19
• IUPAC Name: 1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide
• SMILES: COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C3CN(C(=O)C4CC4)C3)c2)cc(OC)c1
• InChI: InChI=1S/C30H30N6O6S/c1-41-22-12-21(13-23(15-22)42-2)31-27-28(34-26-9-4-3-8-25(26)33-27)35-43(39,40)24-7-5-6-20(14-24)32-29(37)19-16-36(17-19)30(38)18-10-11-18/h3-9,12-15,18-19H,10-11,16-17H2,1-2H3,(H,31,33)(H,32,37)(H,34,35)
• InChIKey: QHKMULADZSZCCZ-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 151.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide (CID 57448509) is 1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide.

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

The canonical SMILES for 1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C3CN(C(=O)C4CC4)C3)c2)cc(OC)c1.

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

The InChIKey is QHKMULADZSZCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O6S/c1-41-22-12-21(13-23(15-22)42-2)31-27-28(34-26-9-4-3-8-25(26)33-27)35-43(39,40)24-7-5-6-20(14-24)32-29(37)19-16-36(17-19)30(38)18-10-11-18/h3-9,12-15,18-19H,10-11,16-17H2,1-2H3,(H,31,33)(H,32,37)(H,34,35).

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

1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide has a molecular weight of 602.67 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropanecarbonyl)-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 57448509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).