N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide

C21H21ClN6O2S — CID 43957949

IUPACN-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc3ccc(NCc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C21H21ClN6O2S/c1-15-6-8-17(9-7-15)31(29,30)24-13-12-21-26-25-20-11-10-19(27-28(20)21)23-14-16-4-2-3-5-18(16)22/h2-11,24H,12-14H2,1H3,(H,23,27)
InChIKeyOFSDSSRWMJTDKL-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.22
Rot. Bonds8

About N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 43957949) has the molecular formula C21H21ClN6O2S and a molecular weight of 456.96 g/mol. Its IUPAC name is N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID43957949
Molecular FormulaC21H21ClN6O2S
Molecular Weight456.96 g/mol
Exact Mass456.11
IUPAC NameN-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCc2nnc3ccc(NCc4ccccc4Cl)nn23)cc1
InChIInChI=1S/C21H21ClN6O2S/c1-15-6-8-17(9-7-15)31(29,30)24-13-12-21-26-25-20-11-10-19(27-28(20)21)23-14-16-4-2-3-5-18(16)22/h2-11,24H,12-14H2,1H3,(H,23,27)
InChIKeyOFSDSSRWMJTDKL-UHFFFAOYSA-N
XLogP3.22
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
CID 20855164
N-[2-[6-(2-hydroxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958110
N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958096
N-[2-[(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]ethyl]-4-methylbenzenesulfonamide
CID 133489213
ethyl 2-[3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate
CID 20956991
4-fluoro-N-[2-[6-(pyridin-4-ylmethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957903
4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958029
4-fluoro-N-[2-[6-(3-phenylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957910
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-(3,4-dimethoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958089
N-[2-[6-(2-morpholin-4-ylethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957992

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide (CID 43957949) is N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(NCc4ccccc4Cl)nn23)cc1.
What is the InChIKey of N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is OFSDSSRWMJTDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2S/c1-15-6-8-17(9-7-15)31(29,30)24-13-12-21-26-25-20-11-10-19(27-28(20)21)23-14-16-4-2-3-5-18(16)22/h2-11,24H,12-14H2,1H3,(H,23,27).
What are the key properties of N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 456.96 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 43957949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).