N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

C20H18N2O5S — CID 2998234

IUPACN-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5S/c1-28-9-8-15(22-19(24)13-4-2-3-5-14(13)20(22)25)18(23)21-12-6-7-16-17(10-12)27-11-26-16/h2-7,10,15H,8-9,11H2,1H3,(H,21,23)
InChIKeyOLZVHGPZGQFEQS-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.77
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide

N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (PubChem CID 2998234) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
PubChem CID2998234
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
SMILESCSCCC(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5S/c1-28-9-8-15(22-19(24)13-4-2-3-5-14(13)20(22)25)18(23)21-12-6-7-16-17(10-12)27-11-26-16/h2-7,10,15H,8-9,11H2,1H3,(H,21,23)
InChIKeyOLZVHGPZGQFEQS-UHFFFAOYSA-N
XLogP2.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide (CID 2998234) is N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is CSCCC(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
The InChIKey is OLZVHGPZGQFEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-28-9-8-15(22-19(24)13-4-2-3-5-14(13)20(22)25)18(23)21-12-6-7-16-17(10-12)27-11-26-16/h2-7,10,15H,8-9,11H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide?
N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide has a molecular weight of 398.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 2998234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).