[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

C20H21NO5S — CID 24510842

IUPAC[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCC(=O)CCc1ccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C20H21NO5S/c1-15(22)4-5-16-6-10-18(11-7-16)26-27(24,25)19-12-8-17(9-13-19)21-14-2-3-20(21)23/h6-13H,2-5,14H2,1H3
InChIKeyWEBSXACRDXYNMD-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.10
Rot. Bonds7

About [4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate

[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (PubChem CID 24510842) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
PubChem CID24510842
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
SMILESCC(=O)CCc1ccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1
InChIInChI=1S/C20H21NO5S/c1-15(22)4-5-16-6-10-18(11-7-16)26-27(24,25)19-12-8-17(9-13-19)21-14-2-3-20(21)23/h6-13H,2-5,14H2,1H3
InChIKeyWEBSXACRDXYNMD-UHFFFAOYSA-N
XLogP3.10
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-(pyridine-4-carbonylamino)benzenesulfonate
CID 75478912
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-bromobenzenesulfonate
CID 26542603
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863
ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate
CID 18096728
(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769081
1-[4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]phenyl]pyrrolidin-2-one
CID 158885536
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonate
CID 46633610
(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 2817313
[4-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]phenyl] 4-methylbenzenesulfonate
CID 145112938
[4-(3-oxobutyl)phenyl] 3-(trifluoromethoxy)benzenesulfonate
CID 52561338
N-(4-butylphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8822486

Frequently Asked Questions

What is the IUPAC name of [4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The IUPAC name of [4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate (CID 24510842) is [4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate.
What is the SMILES notation for [4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The canonical SMILES for [4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is CC(=O)CCc1ccc(OS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1.
What is the InChIKey of [4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
The InChIKey is WEBSXACRDXYNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-15(22)4-5-16-6-10-18(11-7-16)26-27(24,25)19-12-8-17(9-13-19)21-14-2-3-20(21)23/h6-13H,2-5,14H2,1H3.
What are the key properties of [4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate?
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate has a molecular weight of 387.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 24510842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).