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

C17H18N2O6S — CID 53363681

IUPAC(3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1OC
InChIInChI=1S/C17H18N2O6S/c1-23-15-8-5-13(11-16(15)24-2)25-26(21,22)14-6-3-12(4-7-14)19-10-9-18-17(19)20/h3-8,11H,9-10H2,1-2H3,(H,18,20)
InChIKeyBXICBWOFSIDVTP-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.00
Rot. Bonds6

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

(3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363681) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363681
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC Name(3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1OC
InChIInChI=1S/C17H18N2O6S/c1-23-15-8-5-13(11-16(15)24-2)25-26(21,22)14-6-3-12(4-7-14)19-10-9-18-17(19)20/h3-8,11H,9-10H2,1-2H3,(H,18,20)
InChIKeyBXICBWOFSIDVTP-UHFFFAOYSA-N
XLogP2.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
(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-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363681) is (3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is COc1ccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is BXICBWOFSIDVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-23-15-8-5-13(11-16(15)24-2)25-26(21,22)14-6-3-12(4-7-14)19-10-9-18-17(19)20/h3-8,11H,9-10H2,1-2H3,(H,18,20).
What are the key properties of (3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 378.41 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).