2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

C19H19N7O3S3 — CID 12005834

IUPAC2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)n1
InChIInChI=1S/C19H19N7O3S3/c1-13-11-31-19(21-13)22-17(27)12-30-18-8-7-15-23-24-16(26(15)25-18)9-10-20-32(28,29)14-5-3-2-4-6-14/h2-8,11,20H,9-10,12H2,1H3,(H,21,22,27)
InChIKeyQIJXBBMGCYURNM-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.14
Rot. Bonds9

About 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide

2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 12005834) has the molecular formula C19H19N7O3S3 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID12005834
Molecular FormulaC19H19N7O3S3
Molecular Weight489.61 g/mol
Exact Mass489.07
IUPAC Name2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)n1
InChIInChI=1S/C19H19N7O3S3/c1-13-11-31-19(21-13)22-17(27)12-30-18-8-7-15-23-24-16(26(15)25-18)9-10-20-32(28,29)14-5-3-2-4-6-14/h2-8,11,20H,9-10,12H2,1H3,(H,21,22,27)
InChIKeyQIJXBBMGCYURNM-UHFFFAOYSA-N
XLogP2.14
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide with MolForge

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Related Compounds

2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 20900578
N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900628
2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20900588
N-(4-chlorophenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900634
N-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900652
N-(3-chloro-4-methylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900635
N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 43957544
ethyl 4-[[2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]benzoate
CID 43957548
N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 20900612
N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562812
N-(4-methyl-1,3-thiazol-2-yl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982068
N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 20900661

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 12005834) is 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)n1.
What is the InChIKey of 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is QIJXBBMGCYURNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O3S3/c1-13-11-31-19(21-13)22-17(27)12-30-18-8-7-15-23-24-16(26(15)25-18)9-10-20-32(28,29)14-5-3-2-4-6-14/h2-8,11,20H,9-10,12H2,1H3,(H,21,22,27).
What are the key properties of 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 489.61 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 12005834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).