N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide

C20H18FN5O2S2 — CID 20900612

IUPACN-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1nnc2ccc(SCc3ccccc3F)nn12)c1ccccc1
InChIInChI=1S/C20H18FN5O2S2/c21-17-9-5-4-6-15(17)14-29-20-11-10-18-23-24-19(26(18)25-20)12-13-22-30(27,28)16-7-2-1-3-8-16/h1-11,22H,12-14H2
InChIKeyQCUIJYOBSKRNQX-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.08
Rot. Bonds8

About N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide

N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide (PubChem CID 20900612) has the molecular formula C20H18FN5O2S2 and a molecular weight of 443.53 g/mol. Its IUPAC name is N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
PubChem CID20900612
Molecular FormulaC20H18FN5O2S2
Molecular Weight443.53 g/mol
Exact Mass443.09
IUPAC NameN-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCc1nnc2ccc(SCc3ccccc3F)nn12)c1ccccc1
InChIInChI=1S/C20H18FN5O2S2/c21-17-9-5-4-6-15(17)14-29-20-11-10-18-23-24-19(26(18)25-20)12-13-22-30(27,28)16-7-2-1-3-8-16/h1-11,22H,12-14H2
InChIKeyQCUIJYOBSKRNQX-UHFFFAOYSA-N
XLogP3.08
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[6-[(2,5-dimethylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 20900661
2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 20900578
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-[(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-[2-[6-(2-hydroxyethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958110
4-methoxy-N-[2-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 20900705
2-[[3-[2-(benzenesulfonamido)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20900588
4-fluoro-N-[2-[6-(3-phenylpropylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43957910
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-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900628
N-[2-[6-[3-(diethylamino)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide
CID 43958096
N-[2-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzenesulfonamide
CID 43957949

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide (CID 20900612) is N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide is O=S(=O)(NCCc1nnc2ccc(SCc3ccccc3F)nn12)c1ccccc1.
What is the InChIKey of N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
The InChIKey is QCUIJYOBSKRNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S2/c21-17-9-5-4-6-15(17)14-29-20-11-10-18-23-24-19(26(18)25-20)12-13-22-30(27,28)16-7-2-1-3-8-16/h1-11,22H,12-14H2.
What are the key properties of N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide?
N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 443.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[(2-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 20900612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).