methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate

C23H21FN2O6S2 — CID 141486298

About methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate

methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate (PubChem CID 141486298) has the molecular formula C23H21FN2O6S2 and a molecular weight of 504.56 g/mol. Its IUPAC name is methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate
• PubChem CID: 141486298
• Molecular Formula: C23H21FN2O6S2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.08
• IUPAC Name: methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2
• InChI: InChI=1S/C23H21FN2O6S2/c1-32-23(27)20-6-2-3-7-22(20)33(28,29)25-18-11-8-16-5-4-14-26(21(16)15-18)34(30,31)19-12-9-17(24)10-13-19/h2-3,6-13,15,25H,4-5,14H2,1H3
• InChIKey: DMLNFOMIXFWORW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate?

The IUPAC name of methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate (CID 141486298) is methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate.

What is the SMILES notation for methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate?

The canonical SMILES for methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2.

What is the InChIKey of methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate?

The InChIKey is DMLNFOMIXFWORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O6S2/c1-32-23(27)20-6-2-3-7-22(20)33(28,29)25-18-11-8-16-5-4-14-26(21(16)15-18)34(30,31)19-12-9-17(24)10-13-19/h2-3,6-13,15,25H,4-5,14H2,1H3.

What are the key properties of methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate?

methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate has a molecular weight of 504.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]sulfamoyl]benzoate is sourced from PubChem (CID 141486298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).