1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H27FN4O6S — CID 176719484

About 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 176719484) has the molecular formula C29H27FN4O6S and a molecular weight of 578.62 g/mol. Its IUPAC name is 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 176719484
• Molecular Formula: C29H27FN4O6S
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.16
• IUPAC Name: 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CCNS(=O)(=O)c1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3)ccnc2cc1OC
• InChI: InChI=1S/C29H27FN4O6S/c1-3-33-41(37,38)26-16-22-23(17-25(26)39-2)32-15-12-24(22)40-21-10-8-20(9-11-21)34(19-6-4-18(30)5-7-19)28(36)29(13-14-29)27(31)35/h4-12,15-17,33H,3,13-14H2,1-2H3,(H2,31,35)
• InChIKey: IEGVNQKGRXLSIE-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 140.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 176719484) is 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCNS(=O)(=O)c1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccc(F)cc4)cc3)ccnc2cc1OC.

What is the InChIKey of 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is IEGVNQKGRXLSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O6S/c1-3-33-41(37,38)26-16-22-23(17-25(26)39-2)32-15-12-24(22)40-21-10-8-20(9-11-21)34(19-6-4-18(30)5-7-19)28(36)29(13-14-29)27(31)35/h4-12,15-17,33H,3,13-14H2,1-2H3,(H2,31,35).

What are the key properties of 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 578.62 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 176719484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).