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

C18H20N2O4S — CID 53363578

IUPAC(3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
InChIInChI=1S/C18H20N2O4S/c1-2-4-14-5-3-6-16(13-14)24-25(22,23)17-9-7-15(8-10-17)20-12-11-19-18(20)21/h3,5-10,13H,2,4,11-12H2,1H3,(H,19,21)
InChIKeyGDJZCYJKHCZKAI-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.94
Rot. Bonds6

About (3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate

(3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363578) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363578
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCCc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
InChIInChI=1S/C18H20N2O4S/c1-2-4-14-5-3-6-16(13-14)24-25(22,23)17-9-7-15(8-10-17)20-12-11-19-18(20)21/h3,5-10,13H,2,4,11-12H2,1H3,(H,19,21)
InChIKeyGDJZCYJKHCZKAI-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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Related Compounds

(4-Methoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53353818
(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
(2,3-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

Frequently Asked Questions

What is the IUPAC name of (3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363578) is (3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is CCCc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1.
What is the InChIKey of (3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is GDJZCYJKHCZKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-2-4-14-5-3-6-16(13-14)24-25(22,23)17-9-7-15(8-10-17)20-12-11-19-18(20)21/h3,5-10,13H,2,4,11-12H2,1H3,(H,19,21).
What are the key properties of (3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(3-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 (3-propylphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).