N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide

C18H25N7O3S — CID 43958004

IUPACN-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCCc1nnc2ccc(NCCN(C)C)nn12
InChIInChI=1S/C18H25N7O3S/c1-24(2)13-12-19-16-8-9-17-21-22-18(25(17)23-16)10-11-20-29(26,27)15-7-5-4-6-14(15)28-3/h4-9,20H,10-13H2,1-3H3,(H,19,23)
InChIKeyGHBGQMAWLYNPNR-UHFFFAOYSA-N
MW419.51 g/mol
LogP0.63
Rot. Bonds10

About N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide

N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide (PubChem CID 43958004) has the molecular formula C18H25N7O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide
PubChem CID43958004
Molecular FormulaC18H25N7O3S
Molecular Weight419.51 g/mol
Exact Mass419.17
IUPAC NameN-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)NCCc1nnc2ccc(NCCN(C)C)nn12
InChIInChI=1S/C18H25N7O3S/c1-24(2)13-12-19-16-8-9-17-21-22-18(25(17)23-16)10-11-20-29(26,27)15-7-5-4-6-14(15)28-3/h4-9,20H,10-13H2,1-3H3,(H,19,23)
InChIKeyGHBGQMAWLYNPNR-UHFFFAOYSA-N
XLogP0.63
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-methoxy-N-[2-[6-(2-morpholin-4-ylethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957997
N-[2-[6-[2-(2-methoxyphenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide
CID 43957857
N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]ethanesulfonamide
CID 43958023
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-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958096
N-[2-[6-(2-hydroxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958110
4-fluoro-N-[2-[6-(3-phenylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957910
N-[2-[6-(3-ethoxypropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzenesulfonamide
CID 43957938
N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-3-methylbenzamide
CID 43957686
4-fluoro-N-[2-[6-(2-methylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958029
N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 43957949
N-[2-[6-[3-(dimethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-fluorobenzamide
CID 43957703

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide (CID 43958004) is N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide is COc1ccccc1S(=O)(=O)NCCc1nnc2ccc(NCCN(C)C)nn12.
What is the InChIKey of N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide?
The InChIKey is GHBGQMAWLYNPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3S/c1-24(2)13-12-19-16-8-9-17-21-22-18(25(17)23-16)10-11-20-29(26,27)15-7-5-4-6-14(15)28-3/h4-9,20H,10-13H2,1-3H3,(H,19,23).
What are the key properties of N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide?
N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 0.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-(dimethylamino)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 43958004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).