3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

C23H22F4N4O2S — CID 30595891

IUPAC3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)c(F)c4)c3)nn2)CC1
InChIInChI=1S/C23H22F4N4O2S/c1-15-9-11-31(12-10-15)22-8-7-21(28-29-22)16-3-2-4-17(13-16)30-34(32,33)18-5-6-19(20(24)14-18)23(25,26)27/h2-8,13-15,30H,9-12H2,1H3
InChIKeyDTOAUFNFVOVWSE-UHFFFAOYSA-N
MW494.51 g/mol
LogP5.34
Rot. Bonds5

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

3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 30595891) has the molecular formula C23H22F4N4O2S and a molecular weight of 494.51 g/mol. Its IUPAC name is 3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID30595891
Molecular FormulaC23H22F4N4O2S
Molecular Weight494.51 g/mol
Exact Mass494.14
IUPAC Name3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)c(F)c4)c3)nn2)CC1
InChIInChI=1S/C23H22F4N4O2S/c1-15-9-11-31(12-10-15)22-8-7-21(28-29-22)16-3-2-4-17(13-16)30-34(32,33)18-5-6-19(20(24)14-18)23(25,26)27/h2-8,13-15,30H,9-12H2,1H3
InChIKeyDTOAUFNFVOVWSE-UHFFFAOYSA-N
XLogP5.34
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 30595877
3-fluoro-N-[4-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 30596248
3-chloro-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 41006242
2,2,2-trifluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]acetamide
CID 7422385
N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-4-phenylbenzenesulfonamide
CID 29043555
N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 29043611
4-tert-butyl-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 121031479
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
4-methoxy-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 26843069
2,5-difluoro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 30595993
2-chloro-N-[3-(6-piperidin-1-ylpyridazin-3-yl)phenyl]-5-(trifluoromethyl)benzenesulfonamide
CID 22576015

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 30595891) is 3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is CC1CCN(c2ccc(-c3cccc(NS(=O)(=O)c4ccc(C(F)(F)F)c(F)c4)c3)nn2)CC1.
What is the InChIKey of 3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DTOAUFNFVOVWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O2S/c1-15-9-11-31(12-10-15)22-8-7-21(28-29-22)16-3-2-4-17(13-16)30-34(32,33)18-5-6-19(20(24)14-18)23(25,26)27/h2-8,13-15,30H,9-12H2,1H3.
What are the key properties of 3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
3-fluoro-N-[3-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 494.51 g/mol, XLogP of 5.34, 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-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 30595891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).