(4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C19H22N2O5S — CID 53363858

IUPAC(4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCCOc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-2-3-14-25-16-6-8-17(9-7-16)26-27(23,24)18-10-4-15(5-11-18)21-13-12-20-19(21)22/h4-11H,2-3,12-14H2,1H3,(H,20,22)
InChIKeyJQYDHSRBELYKCO-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.16
Rot. Bonds8

About (4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363858) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363858
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCCOc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-2-3-14-25-16-6-8-17(9-7-16)26-27(23,24)18-10-4-15(5-11-18)21-13-12-20-19(21)22/h4-11H,2-3,12-14H2,1H3,(H,20,22)
InChIKeyJQYDHSRBELYKCO-UHFFFAOYSA-N
XLogP3.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-(4-Butoxyphenyl)ureido)benzenesulfonamide
CID 50942416
4-(2-oxo-1-pyrrolidinyl)-N-(2-phenoxyethyl)benzenesulfonamide
CID 1811239
1-Phenyl-3-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylurea
CID 60145776
(4-Methoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53353818
(3,5-Dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361618
(3,4,5-Trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361619
[4-(Dimethylamino)phenyl] 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363323
(2-Methoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363410
(2-Ethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363411
(2-Fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363413
(2-Iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363492
(2,4-Difluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363575

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363858) is (4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is CCCCOc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is JQYDHSRBELYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-2-3-14-25-16-6-8-17(9-7-16)26-27(23,24)18-10-4-15(5-11-18)21-13-12-20-19(21)22/h4-11H,2-3,12-14H2,1H3,(H,20,22).
What are the key properties of (4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 390.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).