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

C20H18N4O4S2 — CID 90670276

IUPACN-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1
InChIInChI=1S/C20H18N4O4S2/c1-29(25,26)17-8-6-14(7-9-17)19-13-21-20-11-10-18(22-24(19)20)15-4-3-5-16(12-15)23-30(2,27)28/h3-13,23H,1-2H3
InChIKeyDTGFLKDHSSHONL-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.84
Rot. Bonds5

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

N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide (PubChem CID 90670276) has the molecular formula C20H18N4O4S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide
PubChem CID90670276
Molecular FormulaC20H18N4O4S2
Molecular Weight442.52 g/mol
Exact Mass442.08
IUPAC NameN-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1
InChIInChI=1S/C20H18N4O4S2/c1-29(25,26)17-8-6-14(7-9-17)19-13-21-20-11-10-18(22-24(19)20)15-4-3-5-16(12-15)23-30(2,27)28/h3-13,23H,1-2H3
InChIKeyDTGFLKDHSSHONL-UHFFFAOYSA-N
XLogP2.84
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide (CID 90670276) is N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1.
What is the InChIKey of N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide?
The InChIKey is DTGFLKDHSSHONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S2/c1-29(25,26)17-8-6-14(7-9-17)19-13-21-20-11-10-18(22-24(19)20)15-4-3-5-16(12-15)23-30(2,27)28/h3-13,23H,1-2H3.
What are the key properties of N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide?
N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide has a molecular weight of 442.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 90670276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).