2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C22H16N6O4S2 — CID 16873575

IUPAC2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1
InChIInChI=1S/C22H16N6O4S2/c1-14-7-8-17(28(29)30)13-20(14)34(31,32)26-16-5-2-4-15(12-16)18-9-10-21-23-24-22(27(21)25-18)19-6-3-11-33-19/h2-13,26H,1H3
InChIKeyIYGKZGAEDBAHTA-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.54
Rot. Bonds6

About 2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 16873575) has the molecular formula C22H16N6O4S2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
PubChem CID16873575
Molecular FormulaC22H16N6O4S2
Molecular Weight492.54 g/mol
Exact Mass492.07
IUPAC Name2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1
InChIInChI=1S/C22H16N6O4S2/c1-14-7-8-17(28(29)30)13-20(14)34(31,32)26-16-5-2-4-15(12-16)18-9-10-21-23-24-22(27(21)25-18)19-6-3-11-33-19/h2-13,26H,1H3
InChIKeyIYGKZGAEDBAHTA-UHFFFAOYSA-N
XLogP4.54
TPSA132.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.54
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-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 16873575) is 2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(-c2ccc3nnc(-c4cccs4)n3n2)c1.
What is the InChIKey of 2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is IYGKZGAEDBAHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O4S2/c1-14-7-8-17(28(29)30)13-20(14)34(31,32)26-16-5-2-4-15(12-16)18-9-10-21-23-24-22(27(21)25-18)19-6-3-11-33-19/h2-13,26H,1H3.
What are the key properties of 2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 492.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[3-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16873575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).