ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate

C25H28N2O7S — CID 1165098

About ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate

ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate (PubChem CID 1165098) has the molecular formula C25H28N2O7S and a molecular weight of 500.57 g/mol. Its IUPAC name is ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
• PubChem CID: 1165098
• Molecular Formula: C25H28N2O7S
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.16
• IUPAC Name: ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
• SMILES: CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1
• InChI: InChI=1S/C25H28N2O7S/c1-3-33-25(29)17-6-9-22(10-7-17)35(30,31)27(16-21-5-4-12-34-21)15-19-13-18-14-20(32-2)8-11-23(18)26-24(19)28/h6-11,13-14,21H,3-5,12,15-16H2,1-2H3,(H,26,28)/t21-/m0/s1
• InChIKey: LDWVSCUZBRQWPK-NRFANRHFSA-N
• XLogP: 3.08
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate?

The IUPAC name of ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate (CID 1165098) is ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate.

What is the SMILES notation for ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate?

The canonical SMILES for ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1.

What is the InChIKey of ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate?

The InChIKey is LDWVSCUZBRQWPK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N2O7S/c1-3-33-25(29)17-6-9-22(10-7-17)35(30,31)27(16-21-5-4-12-34-21)15-19-13-18-14-20(32-2)8-11-23(18)26-24(19)28/h6-11,13-14,21H,3-5,12,15-16H2,1-2H3,(H,26,28)/t21-/m0/s1.

What are the key properties of ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate?

ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate has a molecular weight of 500.57 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 1165098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).