methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate

C25H28N2O6S — CID 1162173

About methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate

methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate (PubChem CID 1162173) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
• PubChem CID: 1162173
• Molecular Formula: C25H28N2O6S
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.17
• IUPAC Name: methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate
• SMILES: COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1
• InChI: InChI=1S/C25H28N2O6S/c1-16-11-17(2)22-13-19(24(28)26-23(22)12-16)14-27(15-20-5-4-10-33-20)34(30,31)21-8-6-18(7-9-21)25(29)32-3/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H,26,28)/t20-/m0/s1
• InChIKey: OXMXGIVQRZTFGR-FQEVSTJZSA-N
• XLogP: 3.30
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate?

The IUPAC name of methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate (CID 1162173) is methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate.

What is the SMILES notation for methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate?

The canonical SMILES for methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2cc3c(C)cc(C)cc3[nH]c2=O)C[C@@H]2CCCO2)cc1.

What is the InChIKey of methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate?

The InChIKey is OXMXGIVQRZTFGR-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-16-11-17(2)22-13-19(24(28)26-23(22)12-16)14-27(15-20-5-4-10-33-20)34(30,31)21-8-6-18(7-9-21)25(29)32-3/h6-9,11-13,20H,4-5,10,14-15H2,1-3H3,(H,26,28)/t20-/m0/s1.

What are the key properties of methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate?

methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate has a molecular weight of 484.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzoate is sourced from PubChem (CID 1162173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).