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

C19H22N2O7S — CID 53372620

IUPAC(3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N3CCN(C)C3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C19H22N2O7S/c1-20-9-10-21(19(20)22)13-5-7-15(8-6-13)29(23,24)28-14-11-16(25-2)18(27-4)17(12-14)26-3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyNGUHVVWNGXBFJR-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.35
Rot. Bonds7

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

(3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53372620) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53372620
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name(3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N3CCN(C)C3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C19H22N2O7S/c1-20-9-10-21(19(20)22)13-5-7-15(8-6-13)29(23,24)28-14-11-16(25-2)18(27-4)17(12-14)26-3/h5-8,11-12H,9-10H2,1-4H3
InChIKeyNGUHVVWNGXBFJR-UHFFFAOYSA-N
XLogP2.35
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53372620) is (3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate is COc1cc(OS(=O)(=O)c2ccc(N3CCN(C)C3=O)cc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is NGUHVVWNGXBFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-20-9-10-21(19(20)22)13-5-7-15(8-6-13)29(23,24)28-14-11-16(25-2)18(27-4)17(12-14)26-3/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate?
(3,4,5-trimethoxyphenyl) 4-(3-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 422.46 g/mol, XLogP of 2.35, 7 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-methyl-2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53372620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).