4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide

C11H9N5O6S — CID 3097925

IUPAC4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])cc1
InChIInChI=1S/C11H9N5O6S/c12-23(21,22)8-3-1-7(2-4-8)14-11-9(15(17)18)5-13-6-10(11)16(19)20/h1-6H,(H,13,14)(H2,12,21,22)
InChIKeyYYEJVTHSKKJKQT-UHFFFAOYSA-N
MW339.29 g/mol
LogP1.29
Rot. Bonds5

About 4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide

4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide (PubChem CID 3097925) has the molecular formula C11H9N5O6S and a molecular weight of 339.29 g/mol. Its IUPAC name is 4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide
PubChem CID3097925
Molecular FormulaC11H9N5O6S
Molecular Weight339.29 g/mol
Exact Mass339.03
IUPAC Name4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])cc1
InChIInChI=1S/C11H9N5O6S/c12-23(21,22)8-3-1-7(2-4-8)14-11-9(15(17)18)5-13-6-10(11)16(19)20/h1-6H,(H,13,14)(H2,12,21,22)
InChIKeyYYEJVTHSKKJKQT-UHFFFAOYSA-N
XLogP1.29
TPSA171.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 669138
CID 669138
CID 339079
CID 339079
CID 714395
CID 714395
CID 4915935
CID 4915935
CID 2887049
CID 2887049
CID 4053416
CID 4053416
CID 611709
CID 611709
CID 612005
CID 612005
CID 2164527
CID 2164527
CID 4780636
CID 4780636
CID 3631689
CID 3631689
CID 2842433
CID 2842433

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide?
The IUPAC name of 4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide (CID 3097925) is 4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cncc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide?
The InChIKey is YYEJVTHSKKJKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O6S/c12-23(21,22)8-3-1-7(2-4-8)14-11-9(15(17)18)5-13-6-10(11)16(19)20/h1-6H,(H,13,14)(H2,12,21,22).
What are the key properties of 4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide?
4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide has a molecular weight of 339.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dinitro-4-pyridinyl)amino]benzenesulfonamide is sourced from PubChem (CID 3097925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).