2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide

C20H20N2O3S — CID 134124262

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide
SMILESCSc1ccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O3S/c1-12(2)17(18(23)21-13-8-10-14(26-3)11-9-13)22-19(24)15-6-4-5-7-16(15)20(22)25/h4-12,17H,1-3H3,(H,21,23)
InChIKeyRZEVFHAWSLPLEP-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.67
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide

2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide (PubChem CID 134124262) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide
PubChem CID134124262
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide
SMILESCSc1ccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N2O3S/c1-12(2)17(18(23)21-13-8-10-14(26-3)11-9-13)22-19(24)15-6-4-5-7-16(15)20(22)25/h4-12,17H,1-3H3,(H,21,23)
InChIKeyRZEVFHAWSLPLEP-UHFFFAOYSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-methylbutanamide
CID 680589
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9138146
4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978515
4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzamide
CID 978517
N-(3,5-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55345703
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-sulfamoylphenyl)butanamide
CID 1306467
propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate
CID 2789060
3-[4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 119252450
N-(3-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 2787122
N-(3-acetamido-4-methylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 55784633
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 3340600
(2S)-N-(2-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 1182064

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide (CID 134124262) is 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide is CSc1ccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide?
The InChIKey is RZEVFHAWSLPLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-12(2)17(18(23)21-13-8-10-14(26-3)11-9-13)22-19(24)15-6-4-5-7-16(15)20(22)25/h4-12,17H,1-3H3,(H,21,23).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide?
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide has a molecular weight of 368.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-methylsulfanylphenyl)butanamide is sourced from PubChem (CID 134124262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).