N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide

C21H19F3N4O2S — CID 16029200

IUPACN-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC1CCN(C1)C2=NN=C(C=C2)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)C(F)(F)F
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)16-4-3-5-18(14-16)31(29,30)27-17-8-6-15(7-9-17)19-10-11-20(26-25-19)28-12-1-2-13-28/h3-11,14,27H,1-2,12-13H2
InChIKeySDKNNMYXQAURSF-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.90
Rot. Bonds5

About N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide

N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 16029200) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.50 g/mol. Its IUPAC name is N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID16029200
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC NameN-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC1CCN(C1)C2=NN=C(C=C2)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)C(F)(F)F
InChIInChI=1S/C21H19F3N4O2S/c22-21(23,24)16-4-3-5-18(14-16)31(29,30)27-17-8-6-15(7-9-17)19-10-11-20(26-25-19)28-12-1-2-13-28/h3-11,14,27H,1-2,12-13H2
InChIKeySDKNNMYXQAURSF-UHFFFAOYSA-N
XLogP3.90
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity686

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2,4,6-trimethyl-N-(4-(6-(piperidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 16029214
4-methyl-N-[6-(1-methyl-2,3-dihydroindol-7-yl)pyridazin-3-yl]benzenesulfonamide
CID 140306956
3-{4-[(4-Fluorophenyl)sulfonyl]piperazino}-6-phenylpyridazine
CID 6404648
4-fluoro-N-(3-(6-morpholinopyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide
CID 16028975
N-(3-(6-morpholinopyridazin-3-yl)phenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 16028979
3-fluoro-N-(3-(6-(piperidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 16029023
N-(3-(6-(azepan-1-yl)pyridazin-3-yl)phenyl)-3-fluorobenzenesulfonamide
CID 16029078
N-(4-(6-(azepan-1-yl)pyridazin-3-yl)phenyl)-3,4-dimethylbenzenesulfonamide
CID 16029147
N-[4-(6-azepan-1-ylpyridazin-3-yl)phenyl]-2,4,5-trimethylbenzenesulfonamide
CID 16029151
N-{4-[6-(azepan-1-yl)pyridazin-3-yl]phenyl}-3-(trifluoromethyl)benzene-1-sulfonamide
CID 16029177
2,4,5-trimethyl-N-(4-(6-(piperidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 16029212
2-nitro-N-(3-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)benzenesulfonamide
CID 18575099

Frequently Asked Questions

What is the IUPAC name of N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 16029200) is N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide is C1CCN(C1)C2=NN=C(C=C2)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)C(F)(F)F.
What is the InChIKey of N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SDKNNMYXQAURSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c22-21(23,24)16-4-3-5-18(14-16)31(29,30)27-17-8-6-15(7-9-17)19-10-11-20(26-25-19)28-12-1-2-13-28/h3-11,14,27H,1-2,12-13H2.
What are the key properties of N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide?
N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 448.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-(6-(pyrrolidin-1-yl)pyridazin-3-yl)phenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 16029200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).