4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide

C20H18FN5O2S — CID 86723215

IUPAC4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide
SMILESCC(C)n1cnc2c(-c3ccc(F)c(-c4ccc(S(N)(=O)=O)cc4)c3)cnnc21
InChIInChI=1S/C20H18FN5O2S/c1-12(2)26-11-23-19-17(10-24-25-20(19)26)14-5-8-18(21)16(9-14)13-3-6-15(7-4-13)29(22,27)28/h3-12H,1-2H3,(H2,22,27,28)
InChIKeyZASBBKUNPZHFEQ-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.53
Rot. Bonds4

About 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide

4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide (PubChem CID 86723215) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide
PubChem CID86723215
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide
SMILESCC(C)n1cnc2c(-c3ccc(F)c(-c4ccc(S(N)(=O)=O)cc4)c3)cnnc21
InChIInChI=1S/C20H18FN5O2S/c1-12(2)26-11-23-19-17(10-24-25-20(19)26)14-5-8-18(21)16(9-14)13-3-6-15(7-4-13)29(22,27)28/h3-12H,1-2H3,(H2,22,27,28)
InChIKeyZASBBKUNPZHFEQ-UHFFFAOYSA-N
XLogP3.53
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4,6-trimethyl-N-[(2S)-1-[(1-pyrimidin-5-ylindazol-4-yl)amino]propan-2-yl]benzenesulfonamide
CID 16665289
3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-benzenesulfonamide
CID 24905162
4-(4-Amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-benzenesulfonamide
CID 24905338
4-[6-(3-Fluoro-benzylamino)-imidazo[1,2-b]pyridazin-3-yl]-benzenesulfonamide
CID 24937716
N-(5-(2-aminoimidazo[1,2-b]pyridazin-6-yl)-2-chloropyridin-3-yl)-4-fluorobenzenesulfonamide
CID 44125256
2-fluoro-5-methyl-N-[4-(3-methyl-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]benzenesulfonamide
CID 71537835
N-[4-(3-Amino-1H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluoro-5-methyl-benzenesulfonamide
CID 71537839
7-Ethyl-4-(4-fluorophenyl)-7H-imidazo[4,5-c]pyridazine
CID 86723231
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2-fluorobenzenesulfonamide
CID 89464440
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-2,5-difluorobenzenesulfonamide
CID 89464503
7-Ethyl-4-[3-(4-ethylsulfonyl-2-fluorophenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 90217427
7-Ethyl-4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]imidazo[4,5-c]pyridazine
CID 90217984

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide (CID 86723215) is 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide is CC(C)n1cnc2c(-c3ccc(F)c(-c4ccc(S(N)(=O)=O)cc4)c3)cnnc21.
What is the InChIKey of 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide?
The InChIKey is ZASBBKUNPZHFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-12(2)26-11-23-19-17(10-24-25-20(19)26)14-5-8-18(21)16(9-14)13-3-6-15(7-4-13)29(22,27)28/h3-12H,1-2H3,(H2,22,27,28).
What are the key properties of 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide?
4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide has a molecular weight of 411.46 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(7-propan-2-ylimidazo[4,5-c]pyridazin-4-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 86723215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).