[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate

C28H26N4O6S — CID 3413148

About [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate (PubChem CID 3413148) has the molecular formula C28H26N4O6S and a molecular weight of 546.61 g/mol. Its IUPAC name is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate
• PubChem CID: 3413148
• Molecular Formula: C28H26N4O6S
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.16
• IUPAC Name: [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate
• SMILES: O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1
• InChI: InChI=1S/C28H26N4O6S/c33-27(30-19-8-6-9-20(16-19)39(35,36)32-26-13-2-1-5-14-29-26)18-38-28(34)22-17-24(25-12-7-15-37-25)31-23-11-4-3-10-21(22)23/h3-4,6-12,15-17H,1-2,5,13-14,18H2,(H,29,32)(H,30,33)
• InChIKey: MSDLKIQEZAQIPK-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 139.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate?

The IUPAC name of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate (CID 3413148) is [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate.

What is the SMILES notation for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate?

The canonical SMILES for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate is O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)Nc1cccc(S(=O)(=O)NC2=NCCCCC2)c1.

What is the InChIKey of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate?

The InChIKey is MSDLKIQEZAQIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6S/c33-27(30-19-8-6-9-20(16-19)39(35,36)32-26-13-2-1-5-14-29-26)18-38-28(34)22-17-24(25-12-7-15-37-25)31-23-11-4-3-10-21(22)23/h3-4,6-12,15-17H,1-2,5,13-14,18H2,(H,29,32)(H,30,33).

What are the key properties of [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate?

[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate has a molecular weight of 546.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-(furan-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 3413148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).