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

C15H13N3O6S — CID 53363493

IUPAC(2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6S/c19-15-16-9-10-17(15)11-5-7-12(8-6-11)25(22,23)24-14-4-2-1-3-13(14)18(20)21/h1-8H,9-10H2,(H,16,19)
InChIKeyVCLYHHUHKACSHG-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.89
Rot. Bonds5

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

(2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 53363493) has the molecular formula C15H13N3O6S and a molecular weight of 363.35 g/mol. Its IUPAC name is (2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name(2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID53363493
Molecular FormulaC15H13N3O6S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name(2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESO=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O6S/c19-15-16-9-10-17(15)11-5-7-12(8-6-11)25(22,23)24-14-4-2-1-3-13(14)18(20)21/h1-8H,9-10H2,(H,16,19)
InChIKeyVCLYHHUHKACSHG-UHFFFAOYSA-N
XLogP1.89
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of (2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 53363493) is (2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for (2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for (2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is VCLYHHUHKACSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O6S/c19-15-16-9-10-17(15)11-5-7-12(8-6-11)25(22,23)24-14-4-2-1-3-13(14)18(20)21/h1-8H,9-10H2,(H,16,19).
What are the key properties of (2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate?
(2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 363.35 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) 4-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 53363493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).