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

C30H32N2O5S — CID 3183952

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

ethyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl]sulfamoyl]benzoate (PubChem CID 3183952) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is ethyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl]sulfamoyl]benzoate
• PubChem CID: 3183952
• Molecular Formula: C30H32N2O5S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.20
• IUPAC Name: ethyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl]sulfamoyl]benzoate
• SMILES: CCOC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1
• InChI: InChI=1S/C30H32N2O5S/c1-5-37-30(34)25-11-8-12-27(18-25)38(35,36)32(16-15-23-10-7-6-9-21(23)3)19-26-17-24-14-13-20(2)22(4)28(24)31-29(26)33/h6-14,17-18H,5,15-16,19H2,1-4H3,(H,31,33)
• InChIKey: MRZMESRTRUQKEZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 96.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl]sulfamoyl]benzoate (CID 3183952) is ethyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl]sulfamoyl]benzoate.

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

The canonical SMILES for ethyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl]sulfamoyl]benzoate is CCOC(=O)c1cccc(S(=O)(=O)N(CCc2ccccc2C)Cc2cc3ccc(C)c(C)c3[nH]c2=O)c1.

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

The InChIKey is MRZMESRTRUQKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-5-37-30(34)25-11-8-12-27(18-25)38(35,36)32(16-15-23-10-7-6-9-21(23)3)19-26-17-24-14-13-20(2)22(4)28(24)31-29(26)33/h6-14,17-18H,5,15-16,19H2,1-4H3,(H,31,33).

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

ethyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl]sulfamoyl]benzoate has a molecular weight of 532.66 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[2-(2-methylphenyl)ethyl]sulfamoyl]benzoate is sourced from PubChem (CID 3183952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).