(3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate

C22H28N2O7S — CID 71532522

IUPAC(3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N3CCN(CC(C)C)C3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O7S/c1-15(2)14-23-10-11-24(22(23)25)16-6-8-18(9-7-16)32(26,27)31-17-12-19(28-3)21(30-5)20(13-17)29-4/h6-9,12-13,15H,10-11,14H2,1-5H3
InChIKeyGYHUMKRAZRUUCH-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.38
Rot. Bonds9

About (3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate

(3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate (PubChem CID 71532522) has the molecular formula C22H28N2O7S and a molecular weight of 464.54 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate
PubChem CID71532522
Molecular FormulaC22H28N2O7S
Molecular Weight464.54 g/mol
Exact Mass464.16
IUPAC Name(3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate
SMILESCOc1cc(OS(=O)(=O)c2ccc(N3CCN(CC(C)C)C3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C22H28N2O7S/c1-15(2)14-23-10-11-24(22(23)25)16-6-8-18(9-7-16)32(26,27)31-17-12-19(28-3)21(30-5)20(13-17)29-4/h6-9,12-13,15H,10-11,14H2,1-5H3
InChIKeyGYHUMKRAZRUUCH-UHFFFAOYSA-N
XLogP3.38
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.38
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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Related Compounds

(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 71532410
(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 88909659
(3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 53372742
(3-chloro-5-methylphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate;(3,4-dimethoxyphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate;(4-fluoro-3-methylphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate;(3-methylphenyl) 4-(3-butyl-2-oxoimidazolidin-1-yl)benzenesulfonate
CID 159551129
(2-ethylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;(3-methoxyphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate;bis((3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);bis((4-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate);(2-propylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 159885610
(3-bromo-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-chloro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate;(3-fluoro-5-methylphenyl) 4-(2-oxo-3-pentylimidazolidin-1-yl)benzenesulfonate
CID 158042419
1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one
CID 123768308
4-(3-butyl-2-oxoimidazolidin-1-yl)-N-(3-hydroxy-4-methoxy-5-methylphenyl)benzenesulfonamide
CID 123227789
1-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imidazolidin-2-one
CID 91755025
1-(4-methoxyphenyl)-3-[(2,4,6-trifluorophenyl)methyl]imidazolidin-2-one
CID 5023328
2,3-dihydro-1H-inden-5-yl 4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 18096724
4-(2,5-dioxopyrrolidin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 100540260

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate?
The IUPAC name of (3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate (CID 71532522) is (3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate?
The canonical SMILES for (3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate is COc1cc(OS(=O)(=O)c2ccc(N3CCN(CC(C)C)C3=O)cc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate?
The InChIKey is GYHUMKRAZRUUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S/c1-15(2)14-23-10-11-24(22(23)25)16-6-8-18(9-7-16)32(26,27)31-17-12-19(28-3)21(30-5)20(13-17)29-4/h6-9,12-13,15H,10-11,14H2,1-5H3.
What are the key properties of (3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate?
(3,4,5-trimethoxyphenyl) 4-[3-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate has a molecular weight of 464.54 g/mol, XLogP of 3.38, 9 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-(2-methylpropyl)-2-oxoimidazolidin-1-yl]benzenesulfonate is sourced from PubChem (CID 71532522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).