(3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

C17H17NO5S — CID 24510820

IUPAC(3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCOc1cccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C17H17NO5S/c1-22-14-4-2-5-15(12-14)23-24(20,21)16-9-7-13(8-10-16)18-11-3-6-17(18)19/h2,4-5,7-10,12H,3,6,11H2,1H3
InChIKeyAWZLQMSRAJIYAB-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.59
Rot. Bonds5

About (3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

(3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (PubChem CID 24510820) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is (3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
PubChem CID24510820
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name(3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCOc1cccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C17H17NO5S/c1-22-14-4-2-5-15(12-14)23-24(20,21)16-9-7-13(8-10-16)18-11-3-6-17(18)19/h2,4-5,7-10,12H,3,6,11H2,1H3
InChIKeyAWZLQMSRAJIYAB-UHFFFAOYSA-N
XLogP2.59
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)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-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The IUPAC name of (3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (CID 24510820) is (3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is COc1cccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of (3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The InChIKey is AWZLQMSRAJIYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-22-14-4-2-5-15(12-14)23-24(20,21)16-9-7-13(8-10-16)18-11-3-6-17(18)19/h2,4-5,7-10,12H,3,6,11H2,1H3.
What are the key properties of (3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
(3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate has a molecular weight of 347.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 24510820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).