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

C17H14N2O5S — CID 12645872

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14N2O5S/c1-11-6-8-12(9-7-11)25(23,24)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3,(H,18,20)
InChIKeyYHFFTMUGCKMGQA-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.10
Rot. Bonds4

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

2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 12645872) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide
PubChem CID12645872
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H14N2O5S/c1-11-6-8-12(9-7-11)25(23,24)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3,(H,18,20)
InChIKeyYHFFTMUGCKMGQA-UHFFFAOYSA-N
XLogP1.10
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide (CID 12645872) is 2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide is Cc1ccc(S(=O)(=O)NC(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is YHFFTMUGCKMGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-11-6-8-12(9-7-11)25(23,24)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3,(H,18,20).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide?
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 358.38 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 12645872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).