N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide

C22H20N4O4S — CID 90670279

IUPACN-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)NCCO)c4)nn23)cc1
InChIInChI=1S/C22H20N4O4S/c1-31(29,30)18-7-5-15(6-8-18)20-14-24-21-10-9-19(25-26(20)21)16-3-2-4-17(13-16)22(28)23-11-12-27/h2-10,13-14,27H,11-12H2,1H3,(H,23,28)
InChIKeyXBMZBTYOXHEEHE-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.19
Rot. Bonds6

About N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide

N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide (PubChem CID 90670279) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide
PubChem CID90670279
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC NameN-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)NCCO)c4)nn23)cc1
InChIInChI=1S/C22H20N4O4S/c1-31(29,30)18-7-5-15(6-8-18)20-14-24-21-10-9-19(25-26(20)21)16-3-2-4-17(13-16)22(28)23-11-12-27/h2-10,13-14,27H,11-12H2,1H3,(H,23,28)
InChIKeyXBMZBTYOXHEEHE-UHFFFAOYSA-N
XLogP2.19
TPSA113.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[8-(4-Methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 59199010
N,N-dimethyl-4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 59199131
US10774086, Example 5
CID 134551847
N-[2-(dimethylamino)ethyl]-3-(6-thiophen-2-ylimidazo[1,2-b]pyridazin-3-yl)benzamide
CID 137227337
N-[2-(dimethylamino)ethyl]-3-[6-[3-(methanesulfonamido)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 71447361
3-[3-(3-acetylphenyl) imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl) benzamide
CID 126672999
N-(4-Acetylphenyl)-2-({2-phenylimidazo[1,2-B]pyridazin-6-YL}sulfanyl)acetamide
CID 16030950
N-[2-(dimethylamino)ethyl]-3-[6-(4-ethylsulfanylphenyl)-8-formamidoimidazo[1,2-a]pyridin-3-yl]benzamide
CID 46944084
N-(2-hydroxyethyl)-3-imidazo[1,2-b]pyridazin-3-ylbenzamide
CID 49790751
(4-Methylpiperazin-1-yl)-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
CID 90670272
[3-[3-(4-Methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-piperidin-1-ylmethanone
CID 90670273
N-cyclopropylsulfonyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide
CID 90670274

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide (CID 90670279) is N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide is CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(C(=O)NCCO)c4)nn23)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide?
The InChIKey is XBMZBTYOXHEEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-31(29,30)18-7-5-15(6-8-18)20-14-24-21-10-9-19(25-26(20)21)16-3-2-4-17(13-16)22(28)23-11-12-27/h2-10,13-14,27H,11-12H2,1H3,(H,23,28).
What are the key properties of N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide?
N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide has a molecular weight of 436.49 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 90670279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).