2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C22H15N7O4S — CID 16873650

IUPAC2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIInChI=1S/C22H15N7O4S/c30-29(31)19-6-1-2-7-20(19)34(32,33)27-16-10-8-15(9-11-16)17-12-13-21-24-25-22(28(21)26-17)18-5-3-4-14-23-18/h1-14,27H
InChIKeyLHEBQRXVVPHRJW-UHFFFAOYSA-N
MW473.47 g/mol
LogP3.56
Rot. Bonds6

About 2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 16873650) has the molecular formula C22H15N7O4S and a molecular weight of 473.47 g/mol. Its IUPAC name is 2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
PubChem CID16873650
Molecular FormulaC22H15N7O4S
Molecular Weight473.47 g/mol
Exact Mass473.09
IUPAC Name2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1
InChIInChI=1S/C22H15N7O4S/c30-29(31)19-6-1-2-7-20(19)34(32,33)27-16-10-8-15(9-11-16)17-12-13-21-24-25-22(28(21)26-17)18-5-3-4-14-23-18/h1-14,27H
InChIKeyLHEBQRXVVPHRJW-UHFFFAOYSA-N
XLogP3.56
TPSA145.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 16873650) is 2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1.
What is the InChIKey of 2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is LHEBQRXVVPHRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N7O4S/c30-29(31)19-6-1-2-7-20(19)34(32,33)27-16-10-8-15(9-11-16)17-12-13-21-24-25-22(28(21)26-17)18-5-3-4-14-23-18/h1-14,27H.
What are the key properties of 2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 473.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[4-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16873650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).