2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one

C25H31N3O4S — CID 20905829

IUPAC2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)C(CCS(C)(=O)=O)N3Cc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C25H31N3O4S/c1-18-8-9-19(2)23(16-18)26-11-13-27(14-12-26)25(30)22(10-15-33(3,31)32)28-17-20-6-4-5-7-21(20)24(28)29/h4-9,16,22H,10-15,17H2,1-3H3
InChIKeyKZMDXXYFEKDJOH-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.41
Rot. Bonds6

About 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one

2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one (PubChem CID 20905829) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
PubChem CID20905829
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
SMILESCc1ccc(C)c(N2CCN(C(=O)C(CCS(C)(=O)=O)N3Cc4ccccc4C3=O)CC2)c1
InChIInChI=1S/C25H31N3O4S/c1-18-8-9-19(2)23(16-18)26-11-13-27(14-12-26)25(30)22(10-15-33(3,31)32)28-17-20-6-4-5-7-21(20)24(28)29/h4-9,16,22H,10-15,17H2,1-3H3
InChIKeyKZMDXXYFEKDJOH-UHFFFAOYSA-N
XLogP2.41
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
CID 20905838
2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 20905840
(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688754
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
(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
N-(6-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20905804
4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide
CID 75155964
N-[(2S)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]benzenesulfonamide
CID 67141128
2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
CID 24535373
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one (CID 20905829) is 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one is Cc1ccc(C)c(N2CCN(C(=O)C(CCS(C)(=O)=O)N3Cc4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
The InChIKey is KZMDXXYFEKDJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-18-8-9-19(2)23(16-18)26-11-13-27(14-12-26)25(30)22(10-15-33(3,31)32)28-17-20-6-4-5-7-21(20)24(28)29/h4-9,16,22H,10-15,17H2,1-3H3.
What are the key properties of 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one?
2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one has a molecular weight of 469.61 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 20905829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).