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

C15H15N3O4S — CID 53363678

IUPAC(3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESNc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
InChIInChI=1S/C15H15N3O4S/c16-11-2-1-3-13(10-11)22-23(20,21)14-6-4-12(5-7-14)18-9-8-17-15(18)19/h1-7,10H,8-9,16H2,(H,17,19)
InChIKeyFHVMSBRFNBQFMB-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.57
Rot. Bonds4

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

(3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363678) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is (3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363678
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name(3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESNc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1
InChIInChI=1S/C15H15N3O4S/c16-11-2-1-3-13(10-11)22-23(20,21)14-6-4-12(5-7-14)18-9-8-17-15(18)19/h1-7,10H,8-9,16H2,(H,17,19)
InChIKeyFHVMSBRFNBQFMB-UHFFFAOYSA-N
XLogP1.57
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-Methoxyphenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53353818
(3-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53361617
(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-Chlorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363412
(2-Fluorophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363413
(2-Iodophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363492
(2-Nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
CID 53363493

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363678) is (3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is Nc1cccc(OS(=O)(=O)c2ccc(N3CCNC3=O)cc2)c1.
What is the InChIKey of (3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is FHVMSBRFNBQFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c16-11-2-1-3-13(10-11)22-23(20,21)14-6-4-12(5-7-14)18-9-8-17-15(18)19/h1-7,10H,8-9,16H2,(H,17,19).
What are the key properties of (3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 333.37 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).