2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

C23H24N6O3S2 — CID 20900578

IUPAC2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)c1
InChIInChI=1S/C23H24N6O3S2/c1-16-12-17(2)14-18(13-16)25-22(30)15-33-23-9-8-20-26-27-21(29(20)28-23)10-11-24-34(31,32)19-6-4-3-5-7-19/h3-9,12-14,24H,10-11,15H2,1-2H3,(H,25,30)
InChIKeySNNSZJBFCQBYPT-UHFFFAOYSA-N
MW496.62 g/mol
LogP2.99
Rot. Bonds9

About 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide

2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 20900578) has the molecular formula C23H24N6O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
PubChem CID20900578
Molecular FormulaC23H24N6O3S2
Molecular Weight496.62 g/mol
Exact Mass496.14
IUPAC Name2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)c1
InChIInChI=1S/C23H24N6O3S2/c1-16-12-17(2)14-18(13-16)25-22(30)15-33-23-9-8-20-26-27-21(29(20)28-23)10-11-24-34(31,32)19-6-4-3-5-7-19/h3-9,12-14,24H,10-11,15H2,1-2H3,(H,25,30)
InChIKeySNNSZJBFCQBYPT-UHFFFAOYSA-N
XLogP2.99
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-(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
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
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-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 18562812
N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 20900661
N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 20900612
4-fluoro-N-[2-[6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
CID 16819640

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-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide (CID 20900578) is 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CSc2ccc3nnc(CCNS(=O)(=O)c4ccccc4)n3n2)c1.
What is the InChIKey of 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is SNNSZJBFCQBYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S2/c1-16-12-17(2)14-18(13-16)25-22(30)15-33-23-9-8-20-26-27-21(29(20)28-23)10-11-24-34(31,32)19-6-4-3-5-7-19/h3-9,12-14,24H,10-11,15H2,1-2H3,(H,25,30).
What are the key properties of 2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide?
2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 496.62 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 20900578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).