(2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C18H20N2O4S — CID 53363497

IUPAC(2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCc1cc(C)c(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1C
InChIInChI=1S/C18H20N2O4S/c1-12-10-14(3)17(11-13(12)2)24-25(22,23)16-6-4-15(5-7-16)20-9-8-19-18(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
InChIKeyZNJVRJREXLAAPI-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.91
Rot. Bonds4

About (2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363497) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363497
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCc1cc(C)c(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1C
InChIInChI=1S/C18H20N2O4S/c1-12-10-14(3)17(11-13(12)2)24-25(22,23)16-6-4-15(5-7-16)20-9-8-19-18(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,19,21)
InChIKeyZNJVRJREXLAAPI-UHFFFAOYSA-N
XLogP2.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363320
(3-Methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363321
(4-Methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363322
(2-Ethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363408
(2-Propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363409
(2,3-Dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363494
(2,4-Dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363495
(2,5-Dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363496
(3-Propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363578
(3,5-Dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363679
(3,4,5-Trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363680
(4-Amino-3-methylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363775

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363497) is (2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is Cc1cc(C)c(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)cc1C.
What is the InChIKey of (2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is ZNJVRJREXLAAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-12-10-14(3)17(11-13(12)2)24-25(22,23)16-6-4-15(5-7-16)20-9-8-19-18(20)21/h4-7,10-11H,8-9H2,1-3H3,(H,19,21).
What are the key properties of (2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 360.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).