3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide

C21H20BrN3O4S — CID 55376995

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C21H20BrN3O4S/c1-24(12-18(26)23-16-5-3-4-6-17(16)30-2)19(27)9-10-25-20(28)14-8-7-13(22)11-15(14)21(25)29/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)
InChIKeyIIBRXHPMDNDCIV-UHFFFAOYSA-N
MW490.38 g/mol
LogP3.25
Rot. Bonds7

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide (PubChem CID 55376995) has the molecular formula C21H20BrN3O4S and a molecular weight of 490.38 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
PubChem CID55376995
Molecular FormulaC21H20BrN3O4S
Molecular Weight490.38 g/mol
Exact Mass489.04
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C21H20BrN3O4S/c1-24(12-18(26)23-16-5-3-4-6-17(16)30-2)19(27)9-10-25-20(28)14-8-7-13(22)11-15(14)21(25)29/h3-8,11H,9-10,12H2,1-2H3,(H,23,26)
InChIKeyIIBRXHPMDNDCIV-UHFFFAOYSA-N
XLogP3.25
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(4-methylphenyl)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768176
3-indol-1-yl-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768085
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 30428123
N-methyl-3-(4-methylphenyl)sulfonyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 9416979
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351
N-[2-(tert-butylamino)-2-oxoethyl]-3-(1,3-dioxoisoindol-2-yl)-N-methylpropanamide
CID 9193681
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-phenoxybutanamide
CID 38764417
N-[3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 9417092
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 27447917
methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate
CID 99788746
N-methyl-4-(3-methylphenoxy)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]butanamide
CID 40689264
2-[[2-(3,5-dimethylphenoxy)acetyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 7780054

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide (CID 55376995) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide is CSc1ccccc1NC(=O)CN(C)C(=O)CCN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide?
The InChIKey is IIBRXHPMDNDCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4S/c1-24(12-18(26)23-16-5-3-4-6-17(16)30-2)19(27)9-10-25-20(28)14-8-7-13(22)11-15(14)21(25)29/h3-8,11H,9-10,12H2,1-2H3,(H,23,26).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide has a molecular weight of 490.38 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 55376995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).