N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide

C17H14N2O3S — CID 977083

IUPACN-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14N2O3S/c1-11-6-8-12(9-7-11)23-10-15(20)18-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3,(H,18,20)
InChIKeyAGYYRNYTJNIETE-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.41
Rot. Bonds4

About N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide

N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 977083) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID977083
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC NameN-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)NN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14N2O3S/c1-11-6-8-12(9-7-11)23-10-15(20)18-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3,(H,18,20)
InChIKeyAGYYRNYTJNIETE-UHFFFAOYSA-N
XLogP2.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide (CID 977083) is N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)NN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is AGYYRNYTJNIETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11-6-8-12(9-7-11)23-10-15(20)18-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 326.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dioxoisoindol-2-yl)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 977083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).