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

C27H25N3O7S — CID 1165690

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

ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate (PubChem CID 1165690) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate
• PubChem CID: 1165690
• Molecular Formula: C27H25N3O7S
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.14
• IUPAC Name: ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate
• SMILES: CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1
• InChI: InChI=1S/C27H25N3O7S/c1-2-35-27(32)19-6-3-7-22(12-19)38(33,34)30(16-18-5-4-8-28-15-18)17-21-11-20-13-24-25(37-10-9-36-24)14-23(20)29-26(21)31/h3-8,11-15H,2,9-10,16-17H2,1H3,(H,29,31)
• InChIKey: NCQFXCCWFFPNQH-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 127.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate (CID 1165690) is ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate.

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

The canonical SMILES for ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate is CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)c1.

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

The InChIKey is NCQFXCCWFFPNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7S/c1-2-35-27(32)19-6-3-7-22(12-19)38(33,34)30(16-18-5-4-8-28-15-18)17-21-11-20-13-24-25(37-10-9-36-24)14-23(20)29-26(21)31/h3-8,11-15H,2,9-10,16-17H2,1H3,(H,29,31).

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

ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate has a molecular weight of 535.58 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 1165690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).