2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide

C25H20ClN3O4S — CID 70933669

IUPAC2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide
SMILESCC(=O)Nc1cc(S(C)(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C25H20ClN3O4S/c1-15(30)28-23-14-18(34(2,32)33)8-9-20(23)25(31)29-17-7-10-22(26)21(13-17)24-19-6-4-3-5-16(19)11-12-27-24/h3-14H,1-2H3,(H,28,30)(H,29,31)
InChIKeyAIQOQZCYUDBZJD-UHFFFAOYSA-N
MW493.97 g/mol
LogP5.17
Rot. Bonds5

About 2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide

2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide (PubChem CID 70933669) has the molecular formula C25H20ClN3O4S and a molecular weight of 493.97 g/mol. Its IUPAC name is 2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide
PubChem CID70933669
Molecular FormulaC25H20ClN3O4S
Molecular Weight493.97 g/mol
Exact Mass493.09
IUPAC Name2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide
SMILESCC(=O)Nc1cc(S(C)(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C25H20ClN3O4S/c1-15(30)28-23-14-18(34(2,32)33)8-9-20(23)25(31)29-17-7-10-22(26)21(13-17)24-19-6-4-3-5-16(19)11-12-27-24/h3-14H,1-2H3,(H,28,30)(H,29,31)
InChIKeyAIQOQZCYUDBZJD-UHFFFAOYSA-N
XLogP5.17
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.97
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1H-pyrazole-3-carboxamide
CID 70933679
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,4,5-trimethoxybenzamide
CID 71263531
N-[3-[(4-chloro-3-isoquinolin-1-ylphenyl)carbamothioylamino]phenyl]acetamide
CID 89113603
N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
CID 70933654
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methyl-1,3-thiazole-2-carboxamide
CID 70933691
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
CID 70933529
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
CID 161433412
N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(4-chlorophenyl)-4-methylsulfonylbenzamide
CID 70797328
N-(4-chloro-3-pyridin-2-ylphenyl)-2-(2,3-dichlorophenyl)-4-methylsulfonylbenzamide
CID 70797228
N-[4-chloro-3-(1H-indazol-3-yl)phenyl]-2-(3-methylphenyl)-4-methylsulfonylbenzamide
CID 70797332
4-amino-2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)benzamide;2-chloro-1-N-(4-chloro-3-isoquinolin-1-ylphenyl)benzene-1,4-disulfonamide;2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-fluorobenzenesulfonamide;N-[2-chloro-5-[(4-chloro-3-isoquinolin-1-ylphenyl)sulfamoyl]phenyl]acetamide;methyl 3-chloro-4-[(4-chloro-3-isoquinolin-1-ylphenyl)sulfamoyl]benzoate
CID 158877323

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide?
The IUPAC name of 2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide (CID 70933669) is 2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide.
What is the SMILES notation for 2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide?
The canonical SMILES for 2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide is CC(=O)Nc1cc(S(C)(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1.
What is the InChIKey of 2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide?
The InChIKey is AIQOQZCYUDBZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4S/c1-15(30)28-23-14-18(34(2,32)33)8-9-20(23)25(31)29-17-7-10-22(26)21(13-17)24-19-6-4-3-5-16(19)11-12-27-24/h3-14H,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide?
2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide has a molecular weight of 493.97 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-methylsulfonylbenzamide is sourced from PubChem (CID 70933669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).