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

C21H26N2O6S — CID 71532410

IUPAC(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C21H26N2O6S/c1-4-5-12-22-13-14-23(21(22)24)16-6-9-18(10-7-16)30(25,26)29-17-8-11-19(27-2)20(15-17)28-3/h6-11,15H,4-5,12-14H2,1-3H3
InChIKeyBQUIRCLCCBEMNV-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.51
Rot. Bonds9

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

(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 71532410) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID71532410
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(OC)c(OC)c3)cc2)C1=O
InChIInChI=1S/C21H26N2O6S/c1-4-5-12-22-13-14-23(21(22)24)16-6-9-18(10-7-16)30(25,26)29-17-8-11-19(27-2)20(15-17)28-3/h6-11,15H,4-5,12-14H2,1-3H3
InChIKeyBQUIRCLCCBEMNV-UHFFFAOYSA-N
XLogP3.51
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate (CID 71532410) is (3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate is CCCCN1CCN(c2ccc(S(=O)(=O)Oc3ccc(OC)c(OC)c3)cc2)C1=O.
What is the InChIKey of (3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is BQUIRCLCCBEMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-4-5-12-22-13-14-23(21(22)24)16-6-9-18(10-7-16)30(25,26)29-17-8-11-19(27-2)20(15-17)28-3/h6-11,15H,4-5,12-14H2,1-3H3.
What are the key properties of (3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 434.51 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 71532410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).