2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

C25H29N3O4S — CID 45355632

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C25H29N3O4S/c1-18-8-9-22(16-19(18)2)33(31,32)27-14-12-26(13-15-27)25(30)17-24-23-7-5-4-6-21(23)10-11-28(24)20(3)29/h4-11,16,24H,12-15,17H2,1-3H3
InChIKeyBXWLPYSZXPQFMH-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.10
Rot. Bonds4

About 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 45355632) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID45355632
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C25H29N3O4S/c1-18-8-9-22(16-19(18)2)33(31,32)27-14-12-26(13-15-27)25(30)17-24-23-7-5-4-6-21(23)10-11-28(24)20(3)29/h4-11,16,24H,12-15,17H2,1-3H3
InChIKeyBXWLPYSZXPQFMH-UHFFFAOYSA-N
XLogP3.10
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355105
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 43054540
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22109935
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 22108895
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9082793
1-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251077
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 39996305
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51868685
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26708087
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 43034864
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethanone
CID 9092893
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 60529173

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 45355632) is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is BXWLPYSZXPQFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-18-8-9-22(16-19(18)2)33(31,32)27-14-12-26(13-15-27)25(30)17-24-23-7-5-4-6-21(23)10-11-28(24)20(3)29/h4-11,16,24H,12-15,17H2,1-3H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 467.59 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 45355632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).