[3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate

C21H21NO5S — CID 3132077

IUPAC[3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate
SMILESCC1CCC2C(=O)N(c3cccc(OS(=O)(=O)c4ccccc4)c3)C(=O)C2C1
InChIInChI=1S/C21H21NO5S/c1-14-10-11-18-19(12-14)21(24)22(20(18)23)15-6-5-7-16(13-15)27-28(25,26)17-8-3-2-4-9-17/h2-9,13-14,18-19H,10-12H2,1H3
InChIKeyFZGFGVIPUOFCHL-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.38
Rot. Bonds4

About [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate

[3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate (PubChem CID 3132077) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate
PubChem CID3132077
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name[3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate
SMILESCC1CCC2C(=O)N(c3cccc(OS(=O)(=O)c4ccccc4)c3)C(=O)C2C1
InChIInChI=1S/C21H21NO5S/c1-14-10-11-18-19(12-14)21(24)22(20(18)23)15-6-5-7-16(13-15)27-28(25,26)17-8-3-2-4-9-17/h2-9,13-14,18-19H,10-12H2,1H3
InChIKeyFZGFGVIPUOFCHL-UHFFFAOYSA-N
XLogP3.38
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate?
The IUPAC name of [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate (CID 3132077) is [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate.
What is the SMILES notation for [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate?
The canonical SMILES for [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate is CC1CCC2C(=O)N(c3cccc(OS(=O)(=O)c4ccccc4)c3)C(=O)C2C1.
What is the InChIKey of [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate?
The InChIKey is FZGFGVIPUOFCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-14-10-11-18-19(12-14)21(24)22(20(18)23)15-6-5-7-16(13-15)27-28(25,26)17-8-3-2-4-9-17/h2-9,13-14,18-19H,10-12H2,1H3.
What are the key properties of [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate?
[3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate has a molecular weight of 399.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] benzenesulfonate is sourced from PubChem (CID 3132077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).