(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate

C22H16F4N2O6S — CID 139473465

IUPAC(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate
SMILESCCCNC(=O)c1c(F)c(F)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2O)c(F)c1F
InChIInChI=1S/C22H16F4N2O6S/c1-2-9-27-20(29)14-15(23)17(25)19(18(26)16(14)24)35(32,33)34-28-21(30)11-7-3-5-10-6-4-8-12(13(10)11)22(28)31/h3-8,21,30H,2,9H2,1H3,(H,27,29)
InChIKeyMIKIFKVUPGBISW-UHFFFAOYSA-N
MW512.44 g/mol
LogP3.30
Rot. Bonds6

About (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate

(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate (PubChem CID 139473465) has the molecular formula C22H16F4N2O6S and a molecular weight of 512.44 g/mol. Its IUPAC name is (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate.

Molecular Properties

Compound Name(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate
PubChem CID139473465
Molecular FormulaC22H16F4N2O6S
Molecular Weight512.44 g/mol
Exact Mass512.07
IUPAC Name(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate
SMILESCCCNC(=O)c1c(F)c(F)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2O)c(F)c1F
InChIInChI=1S/C22H16F4N2O6S/c1-2-9-27-20(29)14-15(23)17(25)19(18(26)16(14)24)35(32,33)34-28-21(30)11-7-3-5-10-6-4-8-12(13(10)11)22(28)31/h3-8,21,30H,2,9H2,1H3,(H,27,29)
InChIKeyMIKIFKVUPGBISW-UHFFFAOYSA-N
XLogP3.30
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate?
The IUPAC name of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate (CID 139473465) is (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate.
What is the SMILES notation for (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate?
The canonical SMILES for (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate is CCCNC(=O)c1c(F)c(F)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2O)c(F)c1F.
What is the InChIKey of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate?
The InChIKey is MIKIFKVUPGBISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O6S/c1-2-9-27-20(29)14-15(23)17(25)19(18(26)16(14)24)35(32,33)34-28-21(30)11-7-3-5-10-6-4-8-12(13(10)11)22(28)31/h3-8,21,30H,2,9H2,1H3,(H,27,29).
What are the key properties of (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate?
(1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate has a molecular weight of 512.44 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-oxo-1H-benzo[de]isoquinolin-2-yl) 2,3,5,6-tetrafluoro-4-(propylcarbamoyl)benzenesulfonate is sourced from PubChem (CID 139473465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).