N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide

C12H9N3O5S — CID 106912832

IUPACN-(4-formylphenyl)-6-nitropyridine-3-sulfonamide
SMILESO=Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])nc2)cc1
InChIInChI=1S/C12H9N3O5S/c16-8-9-1-3-10(4-2-9)14-21(19,20)11-5-6-12(13-7-11)15(17)18/h1-8,14H
InChIKeyCBHSYWMNQFDDKY-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.60
Rot. Bonds5

About N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide

N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide (PubChem CID 106912832) has the molecular formula C12H9N3O5S and a molecular weight of 307.29 g/mol. Its IUPAC name is N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(4-formylphenyl)-6-nitropyridine-3-sulfonamide
PubChem CID106912832
Molecular FormulaC12H9N3O5S
Molecular Weight307.29 g/mol
Exact Mass307.03
IUPAC NameN-(4-formylphenyl)-6-nitropyridine-3-sulfonamide
SMILESO=Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])nc2)cc1
InChIInChI=1S/C12H9N3O5S/c16-8-9-1-3-10(4-2-9)14-21(19,20)11-5-6-12(13-7-11)15(17)18/h1-8,14H
InChIKeyCBHSYWMNQFDDKY-UHFFFAOYSA-N
XLogP1.60
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide?
The IUPAC name of N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide (CID 106912832) is N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide.
What is the SMILES notation for N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide?
The canonical SMILES for N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide is O=Cc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])nc2)cc1.
What is the InChIKey of N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide?
The InChIKey is CBHSYWMNQFDDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5S/c16-8-9-1-3-10(4-2-9)14-21(19,20)11-5-6-12(13-7-11)15(17)18/h1-8,14H.
What are the key properties of N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide?
N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide has a molecular weight of 307.29 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-formylphenyl)-6-nitropyridine-3-sulfonamide is sourced from PubChem (CID 106912832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).