ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate

C25H22N2O8S — CID 3184218

About ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate

ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate (PubChem CID 3184218) has the molecular formula C25H22N2O8S and a molecular weight of 510.52 g/mol. Its IUPAC name is ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate
• PubChem CID: 3184218
• Molecular Formula: C25H22N2O8S
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.11
• IUPAC Name: ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate
• SMILES: CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1
• InChI: InChI=1S/C25H22N2O8S/c1-2-32-25(29)16-5-7-20(8-6-16)36(30,31)27(14-19-4-3-9-33-19)13-18-10-17-11-22-23(35-15-34-22)12-21(17)26-24(18)28/h3-12H,2,13-15H2,1H3,(H,26,28)
• InChIKey: CBULVPQPLPTFPB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 128.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate?

The IUPAC name of ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate (CID 3184218) is ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate.

What is the SMILES notation for ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate?

The canonical SMILES for ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1.

What is the InChIKey of ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate?

The InChIKey is CBULVPQPLPTFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O8S/c1-2-32-25(29)16-5-7-20(8-6-16)36(30,31)27(14-19-4-3-9-33-19)13-18-10-17-11-22-23(35-15-34-22)12-21(17)26-24(18)28/h3-12H,2,13-15H2,1H3,(H,26,28).

What are the key properties of ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate?

ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate has a molecular weight of 510.52 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[furan-2-ylmethyl-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 3184218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).