2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

C20H23N3O6S — CID 5095324

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H23N3O6S/c24-18(13-23-19(25)16-3-1-2-4-17(16)20(23)26)21-14-5-7-15(8-6-14)30(27,28)22-9-11-29-12-10-22/h1-2,5-8,16-17H,3-4,9-13H2,(H,21,24)
InChIKeyAMZDEZGSLBOOGX-UHFFFAOYSA-N
MW433.49 g/mol
LogP0.60
Rot. Bonds5

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 5095324) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID5095324
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H23N3O6S/c24-18(13-23-19(25)16-3-1-2-4-17(16)20(23)26)21-14-5-7-15(8-6-14)30(27,28)22-9-11-29-12-10-22/h1-2,5-8,16-17H,3-4,9-13H2,(H,21,24)
InChIKeyAMZDEZGSLBOOGX-UHFFFAOYSA-N
XLogP0.60
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 5095324) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is AMZDEZGSLBOOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c24-18(13-23-19(25)16-3-1-2-4-17(16)20(23)26)21-14-5-7-15(8-6-14)30(27,28)22-9-11-29-12-10-22/h1-2,5-8,16-17H,3-4,9-13H2,(H,21,24).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 433.49 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 5095324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).