4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide

C22H24N2O3S — CID 46475036

IUPAC4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide
SMILESCc1ccc(SCCNC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1
InChIInChI=1S/C22H24N2O3S/c1-15-5-8-17(9-6-15)28-13-11-23-20(25)4-3-12-24-21(26)18-10-7-16(2)14-19(18)22(24)27/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,25)
InChIKeyZQKZJONWPMBOBT-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.59
Rot. Bonds8

About 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide

4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide (PubChem CID 46475036) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide.

Molecular Properties

Compound Name4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide
PubChem CID46475036
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide
SMILESCc1ccc(SCCNC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1
InChIInChI=1S/C22H24N2O3S/c1-15-5-8-17(9-6-15)28-13-11-23-20(25)4-3-12-24-21(26)18-10-7-16(2)14-19(18)22(24)27/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,25)
InChIKeyZQKZJONWPMBOBT-UHFFFAOYSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(2-phenylsulfanylethyl)acetamide
CID 26444764
N-(2,2-diphenylethyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27770580
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 46653367
N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149
N-(3-ethoxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 27680688
N-(3,4-dimethylphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27167782
N-[2-(dimethylamino)-2-phenylethyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51265030
N-(3-benzylsulfonylpropyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55841426
N-[(3,5-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55577207
N-[(3,4-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 51192224
N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55520752
3,3-dimethyl-N-[2-(5-methyl-1,3-dioxoisoindol-2-yl)ethyl]butanamide
CID 170299020

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide?
The IUPAC name of 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide (CID 46475036) is 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide.
What is the SMILES notation for 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide?
The canonical SMILES for 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide is Cc1ccc(SCCNC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1.
What is the InChIKey of 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide?
The InChIKey is ZQKZJONWPMBOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-15-5-8-17(9-6-15)28-13-11-23-20(25)4-3-12-24-21(26)18-10-7-16(2)14-19(18)22(24)27/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,25).
What are the key properties of 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide?
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide has a molecular weight of 396.51 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[2-(4-methylphenyl)sulfanylethyl]butanamide is sourced from PubChem (CID 46475036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).