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

C21H26N2O7S — CID 71511831

IUPAC(3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C21H26N2O7S/c1-5-10-22-11-12-23(21(22)24)15-6-8-17(9-7-15)31(25,26)30-16-13-18(27-2)20(29-4)19(14-16)28-3/h6-9,13-14H,5,10-12H2,1-4H3
InChIKeyRGHUBNVNRBTODR-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.13
Rot. Bonds9

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

(3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (PubChem CID 71511831) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
PubChem CID71511831
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Name(3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C21H26N2O7S/c1-5-10-22-11-12-23(21(22)24)15-6-8-17(9-7-15)31(25,26)30-16-13-18(27-2)20(29-4)19(14-16)28-3/h6-9,13-14H,5,10-12H2,1-4H3
InChIKeyRGHUBNVNRBTODR-UHFFFAOYSA-N
XLogP3.13
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
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
(3,4,5-Trimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361619
(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

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (CID 71511831) is (3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is CCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The InChIKey is RGHUBNVNRBTODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-5-10-22-11-12-23(21(22)24)15-6-8-17(9-7-15)31(25,26)30-16-13-18(27-2)20(29-4)19(14-16)28-3/h6-9,13-14H,5,10-12H2,1-4H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
(3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate has a molecular weight of 450.51 g/mol, XLogP of 3.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 71511831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).