methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate

C23H16FNO5S — CID 141142213

IUPACmethyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)c1ccc2[nH]c(=O)c(-c3ccc(F)cc3)cc2c1
InChIInChI=1S/C23H16FNO5S/c1-30-23(27)18-4-2-3-5-21(18)31(28,29)17-10-11-20-15(12-17)13-19(22(26)25-20)14-6-8-16(24)9-7-14/h2-13H,1H3,(H,25,26)
InChIKeyINZRZGNOLWSAFT-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.95
Rot. Bonds4

About methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate

methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate (PubChem CID 141142213) has the molecular formula C23H16FNO5S and a molecular weight of 437.45 g/mol. Its IUPAC name is methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate
PubChem CID141142213
Molecular FormulaC23H16FNO5S
Molecular Weight437.45 g/mol
Exact Mass437.07
IUPAC Namemethyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)c1ccc2[nH]c(=O)c(-c3ccc(F)cc3)cc2c1
InChIInChI=1S/C23H16FNO5S/c1-30-23(27)18-4-2-3-5-21(18)31(28,29)17-10-11-20-15(12-17)13-19(22(26)25-20)14-6-8-16(24)9-7-14/h2-13H,1H3,(H,25,26)
InChIKeyINZRZGNOLWSAFT-UHFFFAOYSA-N
XLogP3.95
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate (CID 141142213) is methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)c1ccc2[nH]c(=O)c(-c3ccc(F)cc3)cc2c1.
What is the InChIKey of methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate?
The InChIKey is INZRZGNOLWSAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO5S/c1-30-23(27)18-4-2-3-5-21(18)31(28,29)17-10-11-20-15(12-17)13-19(22(26)25-20)14-6-8-16(24)9-7-14/h2-13H,1H3,(H,25,26).
What are the key properties of methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate?
methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate has a molecular weight of 437.45 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-fluorophenyl)-2-oxo-1H-quinolin-6-yl]sulfonyl]benzoate is sourced from PubChem (CID 141142213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).