4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide

C22H18N2O5S — CID 118732927

IUPAC4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIInChI=1S/C22H18N2O5S/c23-30(28,29)19-8-6-17(7-9-19)16-4-1-14(2-5-16)11-15-3-10-20-18(12-15)13-21(25)24(27)22(20)26/h1-10,12,27H,11,13H2,(H2,23,28,29)
InChIKeyGUEVYQFBVKIPJZ-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.51
Rot. Bonds4

About 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide

4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 118732927) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide
PubChem CID118732927
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1
InChIInChI=1S/C22H18N2O5S/c23-30(28,29)19-8-6-17(7-9-19)16-4-1-14(2-5-16)11-15-3-10-20-18(12-15)13-21(25)24(27)22(20)26/h1-10,12,27H,11,13H2,(H2,23,28,29)
InChIKeyGUEVYQFBVKIPJZ-UHFFFAOYSA-N
XLogP2.51
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide (CID 118732927) is 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1.
What is the InChIKey of 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is GUEVYQFBVKIPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5S/c23-30(28,29)19-8-6-17(7-9-19)16-4-1-14(2-5-16)11-15-3-10-20-18(12-15)13-21(25)24(27)22(20)26/h1-10,12,27H,11,13H2,(H2,23,28,29).
What are the key properties of 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide?
4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 422.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-hydroxy-1,3-dioxo-4H-isoquinolin-6-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 118732927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).