2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

C22H25N3O4S — CID 26010115

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H25N3O4S/c1-15-9-10-18(13-21(15)30(28,29)24(3)4)23-22(27)14-20-19-8-6-5-7-17(19)11-12-25(20)16(2)26/h5-13,20H,14H2,1-4H3,(H,23,27)/t20-/m0/s1
InChIKeyWOSSQNIUFHTNDS-FQEVSTJZSA-N
MW427.53 g/mol
LogP3.15
Rot. Bonds5

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (PubChem CID 26010115) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
PubChem CID26010115
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H25N3O4S/c1-15-9-10-18(13-21(15)30(28,29)24(3)4)23-22(27)14-20-19-8-6-5-7-17(19)11-12-25(20)16(2)26/h5-13,20H,14H2,1-4H3,(H,23,27)/t20-/m0/s1
InChIKeyWOSSQNIUFHTNDS-FQEVSTJZSA-N
XLogP3.15
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26708087
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-(3-methylsulfonylphenyl)acetamide
CID 9072708
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methyl-4-phenylphenyl)acetamide
CID 51938055
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-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide
CID 51938149
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 25354494
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide
CID 51938187
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 25356886
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-hydroxypropyl)acetamide
CID 78854714

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide (CID 26010115) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
The InChIKey is WOSSQNIUFHTNDS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-15-9-10-18(13-21(15)30(28,29)24(3)4)23-22(27)14-20-19-8-6-5-7-17(19)11-12-25(20)16(2)26/h5-13,20H,14H2,1-4H3,(H,23,27)/t20-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide has a molecular weight of 427.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide is sourced from PubChem (CID 26010115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).