(3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C18H20N2O7S — CID 53361619

IUPAC(3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C18H20N2O7S/c1-24-15-10-13(11-16(25-2)17(15)26-3)27-28(22,23)14-6-4-12(5-7-14)20-9-8-19-18(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
InChIKeyUPRHZERWUHIPQE-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.01
Rot. Bonds7

About (3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53361619) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53361619
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name(3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C18H20N2O7S/c1-24-15-10-13(11-16(25-2)17(15)26-3)27-28(22,23)14-6-4-12(5-7-14)20-9-8-19-18(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
InChIKeyUPRHZERWUHIPQE-UHFFFAOYSA-N
XLogP2.01
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Dimethylamino-benzenesulfonic acid 3,4,5-trimethoxy-phenyl ester
CID 22344725
(4-Methoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53353818
(3,5-Dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361618
(2-Methoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363410
(2-Ethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363411
(3-Methoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363579
(3-Ethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363580
(3,4-Dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363681
(4-Ethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363856
(4-Propoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363857
(4-Butoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363858
(3,4,5-Trimethoxyphenyl) 4-(2-oxo-1,3-diazinan-1-yl)benzenesulfonate
CID 53364109

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53361619) is (3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is COc1cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is UPRHZERWUHIPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O7S/c1-24-15-10-13(11-16(25-2)17(15)26-3)27-28(22,23)14-6-4-12(5-7-14)20-9-8-19-18(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,19,21).
What are the key properties of (3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 408.43 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53361619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).