(3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate

C21H17NO5S — CID 14570040

IUPAC(3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C21H17NO5S/c23-20-14-17(13-15-7-2-1-3-8-15)21(24)22(20)27-28(25,26)19-12-6-10-16-9-4-5-11-18(16)19/h1-12,17H,13-14H2
InChIKeyAGDDARIVSOORRX-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.08
Rot. Bonds5

About (3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate

(3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate (PubChem CID 14570040) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is (3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate.

Molecular Properties

Compound Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate
PubChem CID14570040
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name(3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate
SMILESO=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C21H17NO5S/c23-20-14-17(13-15-7-2-1-3-8-15)21(24)22(20)27-28(25,26)19-12-6-10-16-9-4-5-11-18(16)19/h1-12,17H,13-14H2
InChIKeyAGDDARIVSOORRX-UHFFFAOYSA-N
XLogP3.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
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 (3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate?
The IUPAC name of (3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate (CID 14570040) is (3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate.
What is the SMILES notation for (3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate?
The canonical SMILES for (3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate is O=C1CC(Cc2ccccc2)C(=O)N1OS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of (3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate?
The InChIKey is AGDDARIVSOORRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c23-20-14-17(13-15-7-2-1-3-8-15)21(24)22(20)27-28(25,26)19-12-6-10-16-9-4-5-11-18(16)19/h1-12,17H,13-14H2.
What are the key properties of (3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate?
(3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate has a molecular weight of 395.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,5-dioxopyrrolidin-1-yl) naphthalene-1-sulfonate is sourced from PubChem (CID 14570040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).