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

C26H30N2O6S — CID 6551364

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

ethyl 4-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate (PubChem CID 6551364) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is ethyl 4-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
• PubChem CID: 6551364
• Molecular Formula: C26H30N2O6S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.18
• IUPAC Name: ethyl 4-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
• SMILES: CCOC(=O)c1ccc(S(=O)(=O)N(Cc2cc3cc(CC)ccc3[nH]c2=O)C[C@@H]2CCCO2)cc1
• InChI: InChI=1S/C26H30N2O6S/c1-3-18-7-12-24-20(14-18)15-21(25(29)27-24)16-28(17-22-6-5-13-34-22)35(31,32)23-10-8-19(9-11-23)26(30)33-4-2/h7-12,14-15,22H,3-6,13,16-17H2,1-2H3,(H,27,29)/t22-/m0/s1
• InChIKey: KJULHHBYLZONIW-QFIPXVFZSA-N
• XLogP: 3.64
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate (CID 6551364) is ethyl 4-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate.

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

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

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

The InChIKey is KJULHHBYLZONIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-3-18-7-12-24-20(14-18)15-21(25(29)27-24)16-28(17-22-6-5-13-34-22)35(31,32)23-10-8-19(9-11-23)26(30)33-4-2/h7-12,14-15,22H,3-6,13,16-17H2,1-2H3,(H,27,29)/t22-/m0/s1.

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

ethyl 4-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate has a molecular weight of 498.60 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 6551364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).