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

C28H28N2O6S — CID 1162000

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

methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoate (PubChem CID 1162000) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoate
• PubChem CID: 1162000
• Molecular Formula: C28H28N2O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O
• InChI: InChI=1S/C28H28N2O6S/c1-18-9-12-21-15-22(27(31)29-26(21)19(18)2)17-30(16-20-10-13-23(35-3)14-11-20)37(33,34)25-8-6-5-7-24(25)28(32)36-4/h5-15H,16-17H2,1-4H3,(H,29,31)
• InChIKey: FPDRCOGYJADZCU-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoate (CID 1162000) is methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoate.

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

The canonical SMILES for methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1cc2ccc(C)c(C)c2[nH]c1=O.

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

The InChIKey is FPDRCOGYJADZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-18-9-12-21-15-22(27(31)29-26(21)19(18)2)17-30(16-20-10-13-23(35-3)14-11-20)37(33,34)25-8-6-5-7-24(25)28(32)36-4/h5-15H,16-17H2,1-4H3,(H,29,31).

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

methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoate has a molecular weight of 520.61 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-methoxyphenyl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 1162000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).