2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone

C25H27N3O5S — CID 45355105

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CC3c4ccccc4C=CN3C(C)=O)CC2)cc1
InChIInChI=1S/C25H27N3O5S/c1-18(29)20-7-9-22(10-8-20)34(32,33)27-15-13-26(14-16-27)25(31)17-24-23-6-4-3-5-21(23)11-12-28(24)19(2)30/h3-12,24H,13-17H2,1-2H3
InChIKeyBWLYJFJSLHITHV-UHFFFAOYSA-N
MW481.57 g/mol
LogP2.69
Rot. Bonds5

About 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 45355105) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID45355105
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CC3c4ccccc4C=CN3C(C)=O)CC2)cc1
InChIInChI=1S/C25H27N3O5S/c1-18(29)20-7-9-22(10-8-20)34(32,33)27-15-13-26(14-16-27)25(31)17-24-23-6-4-3-5-21(23)11-12-28(24)19(2)30/h3-12,24H,13-17H2,1-2H3
InChIKeyBWLYJFJSLHITHV-UHFFFAOYSA-N
XLogP2.69
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 43054540
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 45355632
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]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51868685
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
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119261136
(3S)-1-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]piperidine-3-carboxamide
CID 94441031
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-1-[(3S)-3-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95269578

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 45355105) is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CC3c4ccccc4C=CN3C(C)=O)CC2)cc1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is BWLYJFJSLHITHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-18(29)20-7-9-22(10-8-20)34(32,33)27-15-13-26(14-16-27)25(31)17-24-23-6-4-3-5-21(23)11-12-28(24)19(2)30/h3-12,24H,13-17H2,1-2H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 481.57 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 45355105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).