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

C22H28N2O7S — CID 71532308

IUPAC(3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C22H28N2O7S/c1-5-6-11-23-12-13-24(22(23)25)16-7-9-18(10-8-16)32(26,27)31-17-14-19(28-2)21(30-4)20(15-17)29-3/h7-10,14-15H,5-6,11-13H2,1-4H3
InChIKeyXUEJZYKHBJYFNX-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.52
Rot. Bonds10

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

(3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 71532308) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID71532308
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name(3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C22H28N2O7S/c1-5-6-11-23-12-13-24(22(23)25)16-7-9-18(10-8-16)32(26,27)31-17-14-19(28-2)21(30-4)20(15-17)29-3/h7-10,14-15H,5-6,11-13H2,1-4H3
InChIKeyXUEJZYKHBJYFNX-UHFFFAOYSA-N
XLogP3.52
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate (CID 71532308) is (3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate is CCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is XUEJZYKHBJYFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-5-6-11-23-12-13-24(22(23)25)16-7-9-18(10-8-16)32(26,27)31-17-14-19(28-2)21(30-4)20(15-17)29-3/h7-10,14-15H,5-6,11-13H2,1-4H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
(3,4,5-trimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 464.54 g/mol, XLogP of 3.52, 10 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-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 71532308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).