2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid

C23H19FN2O6S — CID 118710197

IUPAC2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H19FN2O6S/c24-15-9-10-19(18(13-15)23(29)30)33(31,32)25-11-1-2-12-26-21(27)16-7-3-5-14-6-4-8-17(20(14)16)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)
InChIKeyOLNHPZQHEJGYNC-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.03
Rot. Bonds8

About 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid

2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid (PubChem CID 118710197) has the molecular formula C23H19FN2O6S and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid
PubChem CID118710197
Molecular FormulaC23H19FN2O6S
Molecular Weight470.48 g/mol
Exact Mass470.09
IUPAC Name2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C23H19FN2O6S/c24-15-9-10-19(18(13-15)23(29)30)33(31,32)25-11-1-2-12-26-21(27)16-7-3-5-14-6-4-8-17(20(14)16)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30)
InChIKeyOLNHPZQHEJGYNC-UHFFFAOYSA-N
XLogP3.03
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-2-[(4-{2,4-dioxo-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaen-3-yl}butyl)sulfamoyl]benzoic acid
CID 77461257
2-[[3-(1,3-Dioxo-1H-benz[de]isoquinolin-2(3H)-yl)propyl]thio]benzoic acid
CID 3114900
4-Bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
CID 73296090
Dbibb
CID 73296092
5-Bromo-2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
CID 118710194
2-[3-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)propylsulfamoyl]benzoic acid
CID 73053706
2-(4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butyl)-3-oxo-2,3-dihydrobenzo[d]isothiazole-6-carboxylic acid 1,1-dioxide
CID 73296091
2-[5-(1,3-Dioxobenzo[de]isoquinolin-2-yl)pentylsulfamoyl]benzoic acid
CID 73296094
2-(N-(4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)butyl)sulfamoyl)terephthalic acid
CID 73296093
Potassium 2-[(4-carboxyphenyl)methyl]-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 76324885
3-[4-(1,3-Dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
CID 118710195
4-[4-(1,3-Dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid
CID 118710196

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid (CID 118710197) is 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid?
The InChIKey is OLNHPZQHEJGYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O6S/c24-15-9-10-19(18(13-15)23(29)30)33(31,32)25-11-1-2-12-26-21(27)16-7-3-5-14-6-4-8-17(20(14)16)22(26)28/h3-10,13,25H,1-2,11-12H2,(H,29,30).
What are the key properties of 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid?
2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid has a molecular weight of 470.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]-5-fluorobenzoic acid is sourced from PubChem (CID 118710197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).