(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

C21H23N3O5S — CID 92688818

IUPAC(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C21H23N3O5S/c1-14(25)22-16-7-9-17(10-8-16)23-20(26)19(11-12-30(2,28)29)24-13-15-5-3-4-6-18(15)21(24)27/h3-10,19H,11-13H2,1-2H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyXZXDKVAATLAJER-IBGZPJMESA-N
MW429.50 g/mol
LogP2.04
Rot. Bonds7

About (2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide

(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (PubChem CID 92688818) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is (2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
PubChem CID92688818
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C21H23N3O5S/c1-14(25)22-16-7-9-17(10-8-16)23-20(26)19(11-12-30(2,28)29)24-13-15-5-3-4-6-18(15)21(24)27/h3-10,19H,11-13H2,1-2H3,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyXZXDKVAATLAJER-IBGZPJMESA-N
XLogP2.04
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688824
(2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688803
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
(2S)-N-cyclohexyl-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20862871
N-(4-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 50757779
(2R)-N-(4-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92742007
4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)-N-(1-thiophen-2-ylethyl)butanamide
CID 75155964
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
2-(4-methylsulfonyl-1-morpholin-4-yl-1-oxobutan-2-yl)-3H-isoindol-1-one
CID 20905838
N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20905878
(2R)-N-(3,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92741995

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The IUPAC name of (2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide (CID 92688818) is (2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide.
What is the SMILES notation for (2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The canonical SMILES for (2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is CC(=O)Nc1ccc(NC(=O)[C@H](CCS(C)(=O)=O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of (2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
The InChIKey is XZXDKVAATLAJER-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14(25)22-16-7-9-17(10-8-16)23-20(26)19(11-12-30(2,28)29)24-13-15-5-3-4-6-18(15)21(24)27/h3-10,19H,11-13H2,1-2H3,(H,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of (2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide?
(2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide has a molecular weight of 429.50 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-acetamidophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide is sourced from PubChem (CID 92688818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).