ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate

C19H19NO6S — CID 18096728

IUPACethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate
SMILESCCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H19NO6S/c1-2-25-19(22)16-6-3-4-7-17(16)26-27(23,24)15-11-9-14(10-12-15)20-13-5-8-18(20)21/h3-4,6-7,9-12H,2,5,8,13H2,1H3
InChIKeyUMGDGIQOAXKGSP-UHFFFAOYSA-N
MW389.43 g/mol
LogP2.76
Rot. Bonds6

About ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate

ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate (PubChem CID 18096728) has the molecular formula C19H19NO6S and a molecular weight of 389.43 g/mol. Its IUPAC name is ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate
PubChem CID18096728
Molecular FormulaC19H19NO6S
Molecular Weight389.43 g/mol
Exact Mass389.09
IUPAC Nameethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate
SMILESCCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C19H19NO6S/c1-2-25-19(22)16-6-3-4-7-17(16)26-27(23,24)15-11-9-14(10-12-15)20-13-5-8-18(20)21/h3-4,6-7,9-12H,2,5,8,13H2,1H3
InChIKeyUMGDGIQOAXKGSP-UHFFFAOYSA-N
XLogP2.76
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 2817313
ethyl 4-(2-oxoazepan-1-yl)benzoate
CID 168817150
[4-(3-oxobutyl)phenyl] 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 24510842
[4-(2-oxopyrrolidin-1-yl)phenyl] 2-[2-(dimethylamino)-2-oxoethoxy]benzoate
CID 46611878
N-[(2-ethoxyphenyl)methyl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 94605999
ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate
CID 57245785
N-[(2R)-butan-2-yl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]benzamide
CID 8823353
N,N-dibutyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 2249244
2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
N-[2-(2-methoxyphenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 22695522
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863
2-methoxy-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686423

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate?
The IUPAC name of ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate (CID 18096728) is ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate.
What is the SMILES notation for ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate?
The canonical SMILES for ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate is CCOC(=O)c1ccccc1OS(=O)(=O)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate?
The InChIKey is UMGDGIQOAXKGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6S/c1-2-25-19(22)16-6-3-4-7-17(16)26-27(23,24)15-11-9-14(10-12-15)20-13-5-8-18(20)21/h3-4,6-7,9-12H,2,5,8,13H2,1H3.
What are the key properties of ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate?
ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate has a molecular weight of 389.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyloxybenzoate is sourced from PubChem (CID 18096728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).