2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide

C20H20N2O4S — CID 9072708

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H20N2O4S/c1-14(23)22-11-10-15-6-3-4-9-18(15)19(22)13-20(24)21-16-7-5-8-17(12-16)27(2,25)26/h3-12,19H,13H2,1-2H3,(H,21,24)/t19-/m1/s1
InChIKeySSOKMJXIALLOEQ-LJQANCHMSA-N
MW384.46 g/mol
LogP2.99
Rot. Bonds4

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide (PubChem CID 9072708) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
PubChem CID9072708
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H20N2O4S/c1-14(23)22-11-10-15-6-3-4-9-18(15)19(22)13-20(24)21-16-7-5-8-17(12-16)27(2,25)26/h3-12,19H,13H2,1-2H3,(H,21,24)/t19-/m1/s1
InChIKeySSOKMJXIALLOEQ-LJQANCHMSA-N
XLogP2.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide
CID 43062362
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 42934924
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
N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
CID 30886465
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 26009374
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51707772
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dichlorophenyl)acetamide
CID 51229591
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2-hydroxyethyl)acetamide
CID 78819865

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide (CID 9072708) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The InChIKey is SSOKMJXIALLOEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-14(23)22-11-10-15-6-3-4-9-18(15)19(22)13-20(24)21-16-7-5-8-17(12-16)27(2,25)26/h3-12,19H,13H2,1-2H3,(H,21,24)/t19-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide has a molecular weight of 384.46 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 9072708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).