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

C17H18N2O4S — CID 53363679

IUPAC(3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
InChIInChI=1S/C17H18N2O4S/c1-12-9-13(2)11-15(10-12)23-24(21,22)16-5-3-14(4-6-16)19-8-7-18-17(19)20/h3-6,9-11H,7-8H2,1-2H3,(H,18,20)
InChIKeyWEJFSMBNHIAPLL-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.60
Rot. Bonds4

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

(3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363679) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363679
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCc1cc(C)cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
InChIInChI=1S/C17H18N2O4S/c1-12-9-13(2)11-15(10-12)23-24(21,22)16-5-3-14(4-6-16)19-8-7-18-17(19)20/h3-6,9-11H,7-8H2,1-2H3,(H,18,20)
InChIKeyWEJFSMBNHIAPLL-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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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363679) is (3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is Cc1cc(C)cc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is WEJFSMBNHIAPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12-9-13(2)11-15(10-12)23-24(21,22)16-5-3-14(4-6-16)19-8-7-18-17(19)20/h3-6,9-11H,7-8H2,1-2H3,(H,18,20).
What are the key properties of (3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(3,5-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 (3,5-dimethylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).