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

C20H24N2O6S — CID 71532307

IUPAC(3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)cc(OC)c3)cc2)C1=O
InChIInChI=1S/C20H24N2O6S/c1-4-9-21-10-11-22(20(21)23)15-5-7-19(8-6-15)29(24,25)28-18-13-16(26-2)12-17(14-18)27-3/h5-8,12-14H,4,9-11H2,1-3H3
InChIKeyIFXYPENWLJHRHA-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.12
Rot. Bonds8

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

(3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (PubChem CID 71532307) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
PubChem CID71532307
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name(3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
SMILESCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)cc(OC)c3)cc2)C1=O
InChIInChI=1S/C20H24N2O6S/c1-4-9-21-10-11-22(20(21)23)15-5-7-19(8-6-15)29(24,25)28-18-13-16(26-2)12-17(14-18)27-3/h5-8,12-14H,4,9-11H2,1-3H3
InChIKeyIFXYPENWLJHRHA-UHFFFAOYSA-N
XLogP3.12
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 10545533
CID 10545533
CID 10736348
CID 10736348
CID 53353818
CID 53353818
CID 53361618
CID 53361618
CID 53361619
CID 53361619
CID 53363410
CID 53363410
CID 53363411
CID 53363411
CID 53363579
CID 53363579
CID 53363580
CID 53363580
CID 53363681
CID 53363681
CID 53363856
CID 53363856
CID 53363857
CID 53363857

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate (CID 71532307) is (3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is CCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)cc(OC)c3)cc2)C1=O.
What is the InChIKey of (3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
The InChIKey is IFXYPENWLJHRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-4-9-21-10-11-22(20(21)23)15-5-7-19(8-6-15)29(24,25)28-18-13-16(26-2)12-17(14-18)27-3/h5-8,12-14H,4,9-11H2,1-3H3.
What are the key properties of (3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate?
(3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate has a molecular weight of 420.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 71532307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).