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

C26H22N4O4S2 — CID 90670270

IUPACN-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)NCc5ccccc5)c4)nn23)cc1
InChIInChI=1S/C26H22N4O4S2/c1-35(31,32)22-12-10-20(11-13-22)25-18-27-26-15-14-24(29-30(25)26)21-8-5-9-23(16-21)36(33,34)28-17-19-6-3-2-4-7-19/h2-16,18,28H,17H2,1H3
InChIKeyMCCQWQZDTQWUQW-UHFFFAOYSA-N
MW518.62 g/mol
LogP3.95
Rot. Bonds7

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

N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide (PubChem CID 90670270) has the molecular formula C26H22N4O4S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide
PubChem CID90670270
Molecular FormulaC26H22N4O4S2
Molecular Weight518.62 g/mol
Exact Mass518.11
IUPAC NameN-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)NCc5ccccc5)c4)nn23)cc1
InChIInChI=1S/C26H22N4O4S2/c1-35(31,32)22-12-10-20(11-13-22)25-18-27-26-15-14-24(29-30(25)26)21-8-5-9-23(16-21)36(33,34)28-17-19-6-3-2-4-7-19/h2-16,18,28H,17H2,1H3
InChIKeyMCCQWQZDTQWUQW-UHFFFAOYSA-N
XLogP3.95
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide?
The IUPAC name of N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide (CID 90670270) is N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide is CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(=O)(=O)NCc5ccccc5)c4)nn23)cc1.
What is the InChIKey of N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide?
The InChIKey is MCCQWQZDTQWUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S2/c1-35(31,32)22-12-10-20(11-13-22)25-18-27-26-15-14-24(29-30(25)26)21-8-5-9-23(16-21)36(33,34)28-17-19-6-3-2-4-7-19/h2-16,18,28H,17H2,1H3.
What are the key properties of N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide?
N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide has a molecular weight of 518.62 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]benzenesulfonamide is sourced from PubChem (CID 90670270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).