5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

C11H11N5O4S — CID 106897606

IUPAC5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])c(S(=O)(=O)NCc2cccnn2)c1
InChIInChI=1S/C11H11N5O4S/c12-8-3-4-10(16(17)18)11(6-8)21(19,20)14-7-9-2-1-5-13-15-9/h1-6,14H,7,12H2
InChIKeyOMCWECZLINKMST-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.45
Rot. Bonds5

About 5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide

5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (PubChem CID 106897606) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is 5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
PubChem CID106897606
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC Name5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
SMILESNc1ccc([N+](=O)[O-])c(S(=O)(=O)NCc2cccnn2)c1
InChIInChI=1S/C11H11N5O4S/c12-8-3-4-10(16(17)18)11(6-8)21(19,20)14-7-9-2-1-5-13-15-9/h1-6,14H,7,12H2
InChIKeyOMCWECZLINKMST-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

4-amino-3-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106896781
5-amino-3-bromo-2-fluoro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106894675
2-amino-4,5-dimethyl-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106894665
4-amino-2,6-dibromo-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106894707
4-amino-2-nitro-N-pyridazin-3-ylbenzenesulfonamide
CID 116787794
5-amino-N-methyl-2-(pyridazin-3-ylmethylamino)benzenesulfonamide
CID 106894888
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 62158520
5-bromo-2-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832706
3-nitro-N-(pyridazin-3-ylmethyl)pyridin-2-amine
CID 106832672
N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106833682
3-(aminomethyl)-2,5-dichloro-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089456
2,6-difluoro-4-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106832701

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide (CID 106897606) is 5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is Nc1ccc([N+](=O)[O-])c(S(=O)(=O)NCc2cccnn2)c1.
What is the InChIKey of 5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
The InChIKey is OMCWECZLINKMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S/c12-8-3-4-10(16(17)18)11(6-8)21(19,20)14-7-9-2-1-5-13-15-9/h1-6,14H,7,12H2.
What are the key properties of 5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide?
5-amino-2-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 5-amino-2-nitro-N-(pyridazin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106897606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).