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

C29H28N2O7S — CID 1373469

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

ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate (PubChem CID 1373469) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate
• PubChem CID: 1373469
• Molecular Formula: C29H28N2O7S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.16
• IUPAC Name: ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate
• SMILES: CCOC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1
• InChI: InChI=1S/C29H28N2O7S/c1-2-36-29(33)21-8-10-24(11-9-21)39(34,35)31(13-12-20-6-4-3-5-7-20)19-23-16-22-17-26-27(38-15-14-37-26)18-25(22)30-28(23)32/h3-11,16-18H,2,12-15,19H2,1H3,(H,30,32)
• InChIKey: VZHXXNBTZUPTPV-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate (CID 1373469) is ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate.

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

The canonical SMILES for ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1.

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

The InChIKey is VZHXXNBTZUPTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-2-36-29(33)21-8-10-24(11-9-21)39(34,35)31(13-12-20-6-4-3-5-7-20)19-23-16-22-17-26-27(38-15-14-37-26)18-25(22)30-28(23)32/h3-11,16-18H,2,12-15,19H2,1H3,(H,30,32).

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

ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate has a molecular weight of 548.62 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(2-phenylethyl)sulfamoyl]benzoate is sourced from PubChem (CID 1373469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).