2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C24H29N3O4S — CID 20905840

IUPAC2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCS(=O)(=O)CCC(C(=O)N1CCN(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H29N3O4S/c1-32(30,31)16-11-22(27-18-20-9-5-6-10-21(20)23(27)28)24(29)26-14-12-25(13-15-26)17-19-7-3-2-4-8-19/h2-10,22H,11-18H2,1H3
InChIKeyAMLKDJSIZGSKKX-UHFFFAOYSA-N
MW455.58 g/mol
LogP1.79
Rot. Bonds7

About 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 20905840) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
PubChem CID20905840
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCS(=O)(=O)CCC(C(=O)N1CCN(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H29N3O4S/c1-32(30,31)16-11-22(27-18-20-9-5-6-10-21(20)23(27)28)24(29)26-14-12-25(13-15-26)17-19-7-3-2-4-8-19/h2-10,22H,11-18H2,1H3
InChIKeyAMLKDJSIZGSKKX-UHFFFAOYSA-N
XLogP1.79
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-[1-(4-benzylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 20905753
2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
CID 20905838
2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 20905829
N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20905878
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
2-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 3560360
(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688818
(2S)-N-cyclohexyl-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20862871
(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688824
2-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3H-isoindol-1-one
CID 92688588
4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide
CID 75155964
N-(6-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20905804

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 20905840) is 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one is CS(=O)(=O)CCC(C(=O)N1CCN(Cc2ccccc2)CC1)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The InChIKey is AMLKDJSIZGSKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-32(30,31)16-11-22(27-18-20-9-5-6-10-21(20)23(27)28)24(29)26-14-12-25(13-15-26)17-19-7-3-2-4-8-19/h2-10,22H,11-18H2,1H3.
What are the key properties of 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 455.58 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 20905840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).