2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide

C23H26ClN3O4S — CID 26009374

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)ccc1Cl
InChIInChI=1S/C23H26ClN3O4S/c1-4-26(5-2)32(30,31)22-14-18(10-11-20(22)24)25-23(29)15-21-19-9-7-6-8-17(19)12-13-27(21)16(3)28/h6-14,21H,4-5,15H2,1-3H3,(H,25,29)/t21-/m0/s1
InChIKeyWGJBRBIDZWUPDZ-NRFANRHFSA-N
MW476.00 g/mol
LogP4.27
Rot. Bonds7

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide (PubChem CID 26009374) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
PubChem CID26009374
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)ccc1Cl
InChIInChI=1S/C23H26ClN3O4S/c1-4-26(5-2)32(30,31)22-14-18(10-11-20(22)24)25-23(29)15-21-19-9-7-6-8-17(19)12-13-27(21)16(3)28/h6-14,21H,4-5,15H2,1-3H3,(H,25,29)/t21-/m0/s1
InChIKeyWGJBRBIDZWUPDZ-NRFANRHFSA-N
XLogP4.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 26010115
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CID 17481724
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 9072708
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 39996305
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-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 43013611
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559
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-ethoxy-3-methoxyphenyl)acetamide
CID 8530965
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 42934924
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide (CID 26009374) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)ccc1Cl.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide?
The InChIKey is WGJBRBIDZWUPDZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-4-26(5-2)32(30,31)22-14-18(10-11-20(22)24)25-23(29)15-21-19-9-7-6-8-17(19)12-13-27(21)16(3)28/h6-14,21H,4-5,15H2,1-3H3,(H,25,29)/t21-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide has a molecular weight of 476.00 g/mol, XLogP of 4.27, 7 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-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 26009374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).