2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one

C17H22N2O5S — CID 20905838

IUPAC2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
SMILESCS(=O)(=O)CCC(C(=O)N1CCOCC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H22N2O5S/c1-25(22,23)11-6-15(17(21)18-7-9-24-10-8-18)19-12-13-4-2-3-5-14(13)16(19)20/h2-5,15H,6-12H2,1H3
InChIKeyHTERYSZSCCKOHC-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.30
Rot. Bonds5

About 2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one

2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one (PubChem CID 20905838) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
PubChem CID20905838
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
SMILESCS(=O)(=O)CCC(C(=O)N1CCOCC1)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H22N2O5S/c1-25(22,23)11-6-15(17(21)18-7-9-24-10-8-18)19-12-13-4-2-3-5-14(13)16(19)20/h2-5,15H,6-12H2,1H3
InChIKeyHTERYSZSCCKOHC-UHFFFAOYSA-N
XLogP0.30
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 20905840
2-[(2R)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 40542427
2-[1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 20905829
(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688818
1-[(2S)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]pyrrolidin-2-one
CID 142905686
(2S)-N-cyclohexyl-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20862871
2-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-3H-isoindol-1-one
CID 3711420
(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688824
5,6-dichloro-2-[(2R)-4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 2204364
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
(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688754

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one (CID 20905838) is 2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one is CS(=O)(=O)CCC(C(=O)N1CCOCC1)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one?
The InChIKey is HTERYSZSCCKOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-25(22,23)11-6-15(17(21)18-7-9-24-10-8-18)19-12-13-4-2-3-5-14(13)16(19)20/h2-5,15H,6-12H2,1H3.
What are the key properties of 2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one?
2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one has a molecular weight of 366.44 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 20905838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).