(2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

C18H20N2O4S — CID 53363409

IUPAC(2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1
InChIInChI=1S/C18H20N2O4S/c1-2-5-14-6-3-4-7-17(14)24-25(22,23)16-10-8-15(9-11-16)20-13-12-19-18(20)21/h3-4,6-11H,2,5,12-13H2,1H3,(H,19,21)
InChIKeyCXOBKOZVWXFMRB-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.94
Rot. Bonds6

About (2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363409) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363409
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1
InChIInChI=1S/C18H20N2O4S/c1-2-5-14-6-3-4-7-17(14)24-25(22,23)16-10-8-15(9-11-16)20-13-12-19-18(20)21/h3-4,6-11H,2,5,12-13H2,1H3,(H,19,21)
InChIKeyCXOBKOZVWXFMRB-UHFFFAOYSA-N
XLogP2.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.94
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 (2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363409) is (2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is CCCc1ccccc1OS(=O)(=O)c1ccc(N2CCNC2=O)cc1.
What is the InChIKey of (2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is CXOBKOZVWXFMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-2-5-14-6-3-4-7-17(14)24-25(22,23)16-10-8-15(9-11-16)20-13-12-19-18(20)21/h3-4,6-11H,2,5,12-13H2,1H3,(H,19,21).
What are the key properties of (2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 360.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).