4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide

C10H9N4O3S- — CID 163893950

IUPAC4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N([O-])c2ncccn2)cc1
InChIInChI=1S/C10H9N4O3S/c11-8-2-4-9(5-3-8)18(16,17)14(15)10-12-6-1-7-13-10/h1-7H,11H2/q-1
InChIKeyXKDZDCDHXQXZIJ-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.75
Rot. Bonds3

About 4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide

4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 163893950) has the molecular formula C10H9N4O3S- and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID163893950
Molecular FormulaC10H9N4O3S-
Molecular Weight265.27 g/mol
Exact Mass265.04
IUPAC Name4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide
SMILESNc1ccc(S(=O)(=O)N([O-])c2ncccn2)cc1
InChIInChI=1S/C10H9N4O3S/c11-8-2-4-9(5-3-8)18(16,17)14(15)10-12-6-1-7-13-10/h1-7H,11H2/q-1
InChIKeyXKDZDCDHXQXZIJ-UHFFFAOYSA-N
XLogP0.75
TPSA112.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide (CID 163893950) is 4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide is Nc1ccc(S(=O)(=O)N([O-])c2ncccn2)cc1.
What is the InChIKey of 4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is XKDZDCDHXQXZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N4O3S/c11-8-2-4-9(5-3-8)18(16,17)14(15)10-12-6-1-7-13-10/h1-7H,11H2/q-1.
What are the key properties of 4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide?
4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 265.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-oxido-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 163893950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).