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

C26H25N3O5S — CID 23959129

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

methyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate (PubChem CID 23959129) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is methyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate
• PubChem CID: 23959129
• Molecular Formula: C26H25N3O5S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.15
• IUPAC Name: methyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate
• SMILES: COC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1
• InChI: InChI=1S/C26H25N3O5S/c1-17-9-10-20-12-22(25(30)28-24(20)18(17)2)16-29(15-19-6-5-11-27-14-19)35(32,33)23-8-4-7-21(13-23)26(31)34-3/h4-14H,15-16H2,1-3H3,(H,28,30)
• InChIKey: KWICZKFDRPRGLT-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 109.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate (CID 23959129) is methyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate.

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

The canonical SMILES for methyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1.

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

The InChIKey is KWICZKFDRPRGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-17-9-10-20-12-22(25(30)28-24(20)18(17)2)16-29(15-19-6-5-11-27-14-19)35(32,33)23-8-4-7-21(13-23)26(31)34-3/h4-14H,15-16H2,1-3H3,(H,28,30).

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

methyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate has a molecular weight of 491.57 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(pyridin-3-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 23959129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).