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

C23H24FN3O4S — CID 22109935

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O4S/c1-17(28)27-11-10-18-4-2-3-5-21(18)22(27)16-23(29)25-12-14-26(15-13-25)32(30,31)20-8-6-19(24)7-9-20/h2-11,22H,12-16H2,1H3
InChIKeyOGJHOMBACJCPFJ-UHFFFAOYSA-N
MW457.53 g/mol
LogP2.62
Rot. Bonds4

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

2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 22109935) has the molecular formula C23H24FN3O4S and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID22109935
Molecular FormulaC23H24FN3O4S
Molecular Weight457.53 g/mol
Exact Mass457.15
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H24FN3O4S/c1-17(28)27-11-10-18-4-2-3-5-21(18)22(27)16-23(29)25-12-14-26(15-13-25)32(30,31)20-8-6-19(24)7-9-20/h2-11,22H,12-16H2,1H3
InChIKeyOGJHOMBACJCPFJ-UHFFFAOYSA-N
XLogP2.62
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 52.62
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-(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-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55435056
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-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 17463588
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 22109935) is 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is CC(=O)N1C=Cc2ccccc2C1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is OGJHOMBACJCPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4S/c1-17(28)27-11-10-18-4-2-3-5-21(18)22(27)16-23(29)25-12-14-26(15-13-25)32(30,31)20-8-6-19(24)7-9-20/h2-11,22H,12-16H2,1H3.
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone?
2-(2-acetyl-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 457.53 g/mol, XLogP of 2.62, 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-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22109935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).