2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide

C17H20N2O5S — CID 24818166

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C17H20N2O5S/c1-25(23,24)12-8-6-11(7-9-12)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h6-9,13-14H,2-5,10H2,1H3,(H,18,20)
InChIKeyORTZNSHVPXWAMT-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.20
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide (PubChem CID 24818166) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide
PubChem CID24818166
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3CCCCC3C2=O)cc1
InChIInChI=1S/C17H20N2O5S/c1-25(23,24)12-8-6-11(7-9-12)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h6-9,13-14H,2-5,10H2,1H3,(H,18,20)
InChIKeyORTZNSHVPXWAMT-UHFFFAOYSA-N
XLogP1.20
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.20
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-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide (CID 24818166) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(NC(=O)CN2C(=O)C3CCCCC3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide?
The InChIKey is ORTZNSHVPXWAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-25(23,24)12-8-6-11(7-9-12)18-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h6-9,13-14H,2-5,10H2,1H3,(H,18,20).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide has a molecular weight of 364.42 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 24818166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).