4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

C11H11N5O4S — CID 106896781

IUPAC4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2cccnn2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4S/c12-10-4-3-9(6-11(10)16(17)18)21(19,20)14-7-8-2-1-5-13-15-8/h1-6,14H,7,12H2
InChIKeyJXWRGMIEPUBGMG-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.45
Rot. Bonds5

About 4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (PubChem CID 106896781) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is 4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
PubChem CID106896781
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC Name4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2cccnn2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4S/c12-10-4-3-9(6-11(10)16(17)18)21(19,20)14-7-8-2-1-5-13-15-8/h1-6,14H,7,12H2
InChIKeyJXWRGMIEPUBGMG-UHFFFAOYSA-N
XLogP0.45
TPSA141.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106897606
N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106833682
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
2-amino-4,5-dimethyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106894665
6-hydrazinyl-N-(pyridazin-3-ylmethyl)pyridine-3-sulfonamide
CID 106896703
6-chloro-N-(pyridazin-3-ylmethyl)pyridine-3-sulfonamide
CID 106833700
2-(methylamino)-N-(pyridazin-3-ylmethyl)pyridine-4-sulfonamide
CID 106897636
6-amino-2,3-dimethyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106894668
4-fluoro-3-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089510
3-amino-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 82845301
6-oxo-N-(pyridazin-3-ylmethyl)-1H-pyridine-3-sulfonamide
CID 106897421
4-amino-2,6-dibromo-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106894707

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (CID 106896781) is 4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NCc2cccnn2)cc1[N+](=O)[O-].
What is the InChIKey of 4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The InChIKey is JXWRGMIEPUBGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S/c12-10-4-3-9(6-11(10)16(17)18)21(19,20)14-7-8-2-1-5-13-15-8/h1-6,14H,7,12H2.
What are the key properties of 4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide has a molecular weight of 309.31 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106896781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).