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

C17H18N2O4S — CID 53363494

IUPAC(2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1C
InChIInChI=1S/C17H18N2O4S/c1-12-4-3-5-16(13(12)2)23-24(21,22)15-8-6-14(7-9-15)19-11-10-18-17(19)20/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyOGKRHMQTVHNLJB-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.60
Rot. Bonds4

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

(2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363494) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363494
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1C
InChIInChI=1S/C17H18N2O4S/c1-12-4-3-5-16(13(12)2)23-24(21,22)15-8-6-14(7-9-15)19-11-10-18-17(19)20/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyOGKRHMQTVHNLJB-UHFFFAOYSA-N
XLogP2.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.60
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
[4-(Dimethylamino)phenyl] 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363323
(2-Ethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363408
(2-Propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363409
(2-Fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363413
(2-Iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363492
(2,4-Dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363495
(2,5-Dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363496
(2,4,5-Trimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363497
(3-Propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363578

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363494) is (2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is Cc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is OGKRHMQTVHNLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-4-3-5-16(13(12)2)23-24(21,22)15-8-6-14(7-9-15)19-11-10-18-17(19)20/h3-9H,10-11H2,1-2H3,(H,18,20).
What are the key properties of (2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 346.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).