4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide

C19H22N2O4S2 — CID 75155964

IUPAC4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide
SMILESCC(NC(=O)C(CCS(C)(=O)=O)N1Cc2ccccc2C1=O)c1cccs1
InChIInChI=1S/C19H22N2O4S2/c1-13(17-8-5-10-26-17)20-18(22)16(9-11-27(2,24)25)21-12-14-6-3-4-7-15(14)19(21)23/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,20,22)
InChIKeyAQOWIBHSSPUYBO-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.38
Rot. Bonds7

About 4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide

4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide (PubChem CID 75155964) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide
PubChem CID75155964
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide
SMILESCC(NC(=O)C(CCS(C)(=O)=O)N1Cc2ccccc2C1=O)c1cccs1
InChIInChI=1S/C19H22N2O4S2/c1-13(17-8-5-10-26-17)20-18(22)16(9-11-27(2,24)25)21-12-14-6-3-4-7-15(14)19(21)23/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,20,22)
InChIKeyAQOWIBHSSPUYBO-UHFFFAOYSA-N
XLogP2.38
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S)-N-(5-methyl-2-pyridinyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688754
2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
CID 20905838
1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 97227304
2-[1-(4-benzylpiperazin-1-yl)-4-methylsulfonyl-1-oxobutan-2-yl]-3H-isoindol-1-one
CID 20905840
3-hydroxy-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 175744186
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
N-(4-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 50757779
2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-thiophen-2-ylethyl]propanamide
CID 51534434

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide?
The IUPAC name of 4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide (CID 75155964) is 4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for 4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide?
The canonical SMILES for 4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide is CC(NC(=O)C(CCS(C)(=O)=O)N1Cc2ccccc2C1=O)c1cccs1.
What is the InChIKey of 4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide?
The InChIKey is AQOWIBHSSPUYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-13(17-8-5-10-26-17)20-18(22)16(9-11-27(2,24)25)21-12-14-6-3-4-7-15(14)19(21)23/h3-8,10,13,16H,9,11-12H2,1-2H3,(H,20,22).
What are the key properties of 4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide?
4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide has a molecular weight of 406.53 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 75155964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).