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

C27H27N3O5S — CID 1161973

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

ethyl 4-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate (PubChem CID 1161973) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is ethyl 4-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate
• PubChem CID: 1161973
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: ethyl 4-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate
• SMILES: CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1
• InChI: InChI=1S/C27H27N3O5S/c1-4-35-27(32)21-9-11-24(12-10-21)36(33,34)30(16-20-6-5-13-28-15-20)17-23-14-22-8-7-18(2)19(3)25(22)29-26(23)31/h5-15H,4,16-17H2,1-3H3,(H,29,31)
• InChIKey: VUPSAZJPQNHNRM-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 109.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate (CID 1161973) is ethyl 4-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate.

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

The canonical SMILES for ethyl 4-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)cc1.

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

The InChIKey is VUPSAZJPQNHNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-4-35-27(32)21-9-11-24(12-10-21)36(33,34)30(16-20-6-5-13-28-15-20)17-23-14-22-8-7-18(2)19(3)25(22)29-26(23)31/h5-15H,4,16-17H2,1-3H3,(H,29,31).

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

ethyl 4-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate has a molecular weight of 505.60 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 1161973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).