3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

C22H20F4N4O2S — CID 30595877

IUPAC3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H20F4N4O2S/c23-19-14-17(7-8-18(19)22(24,25)26)33(31,32)29-16-6-4-5-15(13-16)20-9-10-21(28-27-20)30-11-2-1-3-12-30/h4-10,13-14,29H,1-3,11-12H2
InChIKeyAJOQSKDFRQFOCJ-UHFFFAOYSA-N
MW480.49 g/mol
LogP5.09
Rot. Bonds5

About 3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide

3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 30595877) has the molecular formula C22H20F4N4O2S and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID30595877
Molecular FormulaC22H20F4N4O2S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC Name3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C22H20F4N4O2S/c23-19-14-17(7-8-18(19)22(24,25)26)33(31,32)29-16-6-4-5-15(13-16)20-9-10-21(28-27-20)30-11-2-1-3-12-30/h4-10,13-14,29H,1-3,11-12H2
InChIKeyAJOQSKDFRQFOCJ-UHFFFAOYSA-N
XLogP5.09
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 30595891
3-fluoro-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 30596248
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide
CID 29043555
2-chloro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 22576015
2,5-dichloro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 41006096
3-methoxy-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 57378375
N-[4-[[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]sulfamoyl]phenyl]acetamide
CID 41006099
8-oxo-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-6,7-dihydro-5H-naphthalene-2-sulfonamide
CID 30595881
N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]thiophene-2-sulfonamide
CID 7520734
3-chloro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzenesulfonamide
CID 22576153
2,2,2-trifluoro-N-[3-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 7422488
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-2-ethoxybenzenesulfonamide
CID 41006161

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 30595877) is 3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AJOQSKDFRQFOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2S/c23-19-14-17(7-8-18(19)22(24,25)26)33(31,32)29-16-6-4-5-15(13-16)20-9-10-21(28-27-20)30-11-2-1-3-12-30/h4-10,13-14,29H,1-3,11-12H2.
What are the key properties of 3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide?
3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 480.49 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 30595877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).