2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate

C20H21NO6S — CID 177392529

IUPAC2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(C(=O)N3CCCC3=O)cc2)cc1
InChIInChI=1S/C20H21NO6S/c1-15-4-10-18(11-5-15)28(24,25)27-14-13-26-17-8-6-16(7-9-17)20(23)21-12-2-3-19(21)22/h4-11H,2-3,12-14H2,1H3
InChIKeyRUANFFIDVVGXQX-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.54
Rot. Bonds7

About 2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 177392529) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID177392529
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(C(=O)N3CCCC3=O)cc2)cc1
InChIInChI=1S/C20H21NO6S/c1-15-4-10-18(11-5-15)28(24,25)27-14-13-26-17-8-6-16(7-9-17)20(23)21-12-2-3-19(21)22/h4-11H,2-3,12-14H2,1H3
InChIKeyRUANFFIDVVGXQX-UHFFFAOYSA-N
XLogP2.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-[4-[4-[(2-methylpropan-2-yl)oxy]butanoylamino]phenoxy]ethyl 4-methylbenzenesulfonate
CID 139895456
(E)-2-hydroxy-1-(4-methylphenyl)sulfonyl-2-(2-oxopyrrolidin-1-yl)ethenediazonium
CID 125488273
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoate
CID 7438087
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid
CID 90266326
(4-butoxyphenyl)-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050314
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 100930715
methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
CID 175761506
2-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 177266310

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate (CID 177392529) is 2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(C(=O)N3CCCC3=O)cc2)cc1.
What is the InChIKey of 2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is RUANFFIDVVGXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-15-4-10-18(11-5-15)28(24,25)27-14-13-26-17-8-6-16(7-9-17)20(23)21-12-2-3-19(21)22/h4-11H,2-3,12-14H2,1H3.
What are the key properties of 2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 403.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxopyrrolidine-1-carbonyl)phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 177392529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).