(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate

C19H20N2O5S — CID 52769081

IUPAC(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2C)cc1
InChIInChI=1S/C19H20N2O5S/c1-13-12-16(21-11-3-4-19(21)23)7-10-18(13)27(24,25)26-17-8-5-15(6-9-17)20-14(2)22/h5-10,12H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyJIOLKTWPOWUYEI-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.85
Rot. Bonds5

About (4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate

(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate (PubChem CID 52769081) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
PubChem CID52769081
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2C)cc1
InChIInChI=1S/C19H20N2O5S/c1-13-12-16(21-11-3-4-19(21)23)7-10-18(13)27(24,25)26-17-8-5-15(6-9-17)20-14(2)22/h5-10,12H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyJIOLKTWPOWUYEI-UHFFFAOYSA-N
XLogP2.85
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769070
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
(2,3,6-trimethylphenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 60591526
4-acetamido-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 78788340
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-(4-acetamidophenyl)acetate
CID 35545565
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate
CID 75478912
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-chloro-2-fluorobenzenesulfonate
CID 26542625
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510842
2-(3,4-dimethylphenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8716554
methyl (2S)-3-hydroxy-2-[[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]propanoate
CID 75443856
N-cyclopentyl-2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 47081376
2-methyl-N-(2-oxo-2-piperidin-1-ylethyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 51126451

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The IUPAC name of (4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate (CID 52769081) is (4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The canonical SMILES for (4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2C)cc1.
What is the InChIKey of (4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The InChIKey is JIOLKTWPOWUYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-13-12-16(21-11-3-4-19(21)23)7-10-18(13)27(24,25)26-17-8-5-15(6-9-17)20-14(2)22/h5-10,12H,3-4,11H2,1-2H3,(H,20,22).
What are the key properties of (4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate has a molecular weight of 388.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 52769081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).