ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate

C28H26N2O7S — CID 1165640

About ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate

ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate (PubChem CID 1165640) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate
• PubChem CID: 1165640
• Molecular Formula: C28H26N2O7S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.15
• IUPAC Name: ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate
• SMILES: CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1
• InChI: InChI=1S/C28H26N2O7S/c1-2-35-28(32)20-9-6-10-23(14-20)38(33,34)30(17-19-7-4-3-5-8-19)18-22-13-21-15-25-26(37-12-11-36-25)16-24(21)29-27(22)31/h3-10,13-16H,2,11-12,17-18H2,1H3,(H,29,31)
• InChIKey: FMYHAZULLWQUBE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate?

The IUPAC name of ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate (CID 1165640) is ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate.

What is the SMILES notation for ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate?

The canonical SMILES for ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate is CCOC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1.

What is the InChIKey of ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate?

The InChIKey is FMYHAZULLWQUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-2-35-28(32)20-9-6-10-23(14-20)38(33,34)30(17-19-7-4-3-5-8-19)18-22-13-21-15-25-26(37-12-11-36-25)16-24(21)29-27(22)31/h3-10,13-16H,2,11-12,17-18H2,1H3,(H,29,31).

What are the key properties of ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate?

ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate has a molecular weight of 534.59 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[benzyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 1165640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).