N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide

C21H20F3N3O4S — CID 177245423

IUPACN-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cccc(OCc3cccc(C(F)(F)F)c3)c2)nnc1OC
InChIInChI=1S/C21H20F3N3O4S/c1-3-32(28,29)27-19-12-18(25-26-20(19)30-2)15-7-5-9-17(11-15)31-13-14-6-4-8-16(10-14)21(22,23)24/h4-12H,3,13H2,1-2H3,(H,25,27)
InChIKeyBALRGGZLUXOMGV-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.51
Rot. Bonds8

About N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide

N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide (PubChem CID 177245423) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide
PubChem CID177245423
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC NameN-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cccc(OCc3cccc(C(F)(F)F)c3)c2)nnc1OC
InChIInChI=1S/C21H20F3N3O4S/c1-3-32(28,29)27-19-12-18(25-26-20(19)30-2)15-7-5-9-17(11-15)31-13-14-6-4-8-16(10-14)21(22,23)24/h4-12H,3,13H2,1-2H3,(H,25,27)
InChIKeyBALRGGZLUXOMGV-UHFFFAOYSA-N
XLogP4.51
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-methoxy-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-pyridinyl]propane-2-sulfonamide
CID 177245705
1-fluoro-N-[5-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methoxy-3-pyridinyl]methanesulfonamide
CID 177245585
CID 177245652
CID 177245652
ethane;3-methoxy-6-[4-[[3-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]pyridazin-4-amine
CID 177245369
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
2-chloro-3-nitro-5-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridine
CID 177245623
1-fluoro-3-[[3-(trifluoromethyl)phenoxy]methyl]benzene
CID 91656323
3-[[3-(trifluoromethyl)phenyl]methoxy]benzenecarbothioamide
CID 29016770
(1R)-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 29016755
3,5-bis(3-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 19586548
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
ethane;5-methyl-2H-tetrazole;1-(trifluoromethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 143095246

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide?
The IUPAC name of N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide (CID 177245423) is N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide?
The canonical SMILES for N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cccc(OCc3cccc(C(F)(F)F)c3)c2)nnc1OC.
What is the InChIKey of N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide?
The InChIKey is BALRGGZLUXOMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-3-32(28,29)27-19-12-18(25-26-20(19)30-2)15-7-5-9-17(11-15)31-13-14-6-4-8-16(10-14)21(22,23)24/h4-12H,3,13H2,1-2H3,(H,25,27).
What are the key properties of N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide?
N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide has a molecular weight of 467.47 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-6-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridazin-4-yl]ethanesulfonamide is sourced from PubChem (CID 177245423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).