2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide

C19H19N3O5S — CID 9479440

IUPAC2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
SMILESCNS(=O)(=O)c1cc(NC(=O)CN2C(=O)Cc3ccccc3C2=O)ccc1C
InChIInChI=1S/C19H19N3O5S/c1-12-7-8-14(10-16(12)28(26,27)20-2)21-17(23)11-22-18(24)9-13-5-3-4-6-15(13)19(22)25/h3-8,10,20H,9,11H2,1-2H3,(H,21,23)
InChIKeyVDVPLCXWZZHLEI-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.07
Rot. Bonds5

About 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide

2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide (PubChem CID 9479440) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
PubChem CID9479440
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
SMILESCNS(=O)(=O)c1cc(NC(=O)CN2C(=O)Cc3ccccc3C2=O)ccc1C
InChIInChI=1S/C19H19N3O5S/c1-12-7-8-14(10-16(12)28(26,27)20-2)21-17(23)11-22-18(24)9-13-5-3-4-6-15(13)19(22)25/h3-8,10,20H,9,11H2,1-2H3,(H,21,23)
InChIKeyVDVPLCXWZZHLEI-UHFFFAOYSA-N
XLogP1.07
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 24646802
3-amino-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119270679
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide
CID 9107009
2-(1,3-dioxoisoindol-2-yl)-N-(9H-fluoren-2-yl)acetamide
CID 24637025
3-(1,3-dioxo-4H-isoquinolin-2-yl)-N-(3-methylphenyl)propanamide
CID 9039113
N-[4-methyl-3-(methylsulfamoyl)phenyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 86826328
2-(1,3-dioxoisoindol-2-yl)-N-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 27421729
2-(2-chlorophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9107371
2-(3-fluorophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9107367
2-(2-methoxyethylamino)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 78912544
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N'-methyl-N'-phenylacetohydrazide
CID 9480265
2-(2-methoxyphenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9106782

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide (CID 9479440) is 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide is CNS(=O)(=O)c1cc(NC(=O)CN2C(=O)Cc3ccccc3C2=O)ccc1C.
What is the InChIKey of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide?
The InChIKey is VDVPLCXWZZHLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12-7-8-14(10-16(12)28(26,27)20-2)21-17(23)11-22-18(24)9-13-5-3-4-6-15(13)19(22)25/h3-8,10,20H,9,11H2,1-2H3,(H,21,23).
What are the key properties of 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide?
2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide has a molecular weight of 401.44 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-4H-isoquinolin-2-yl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 9479440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).