2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide

C25H22ClN3O4S — CID 43062362

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H22ClN3O4S/c1-17(30)29-14-13-18-5-2-3-8-23(18)24(29)16-25(31)27-20-6-4-7-21(15-20)28-34(32,33)22-11-9-19(26)10-12-22/h2-15,24,28H,16H2,1H3,(H,27,31)
InChIKeyKGFFDGLYGMXFGO-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.04
Rot. Bonds6

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide (PubChem CID 43062362) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide
PubChem CID43062362
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H22ClN3O4S/c1-17(30)29-14-13-18-5-2-3-8-23(18)24(29)16-25(31)27-20-6-4-7-21(15-20)28-34(32,33)22-11-9-19(26)10-12-22/h2-15,24,28H,16H2,1H3,(H,27,31)
InChIKeyKGFFDGLYGMXFGO-UHFFFAOYSA-N
XLogP5.04
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 42934924
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 9072708
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25325947
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51707772
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 26010115
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide
CID 51938187
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(4-chlorophenyl)acetyl]acetohydrazide
CID 51238688
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9073401
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 39996305
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 8530965

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide (CID 43062362) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide?
The InChIKey is KGFFDGLYGMXFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c1-17(30)29-14-13-18-5-2-3-8-23(18)24(29)16-25(31)27-20-6-4-7-21(15-20)28-34(32,33)22-11-9-19(26)10-12-22/h2-15,24,28H,16H2,1H3,(H,27,31).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide has a molecular weight of 495.99 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide is sourced from PubChem (CID 43062362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).