N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide

C22H20F4N4O3S — CID 134306826

IUPACN-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide
SMILESCc1ccc(F)cc1-c1nc(NS(=O)(=O)c2ccnc(N3CC(C)(O)C3)c2)ccc1C(F)(F)F
InChIInChI=1S/C22H20F4N4O3S/c1-13-3-4-14(23)9-16(13)20-17(22(24,25)26)5-6-18(28-20)29-34(32,33)15-7-8-27-19(10-15)30-11-21(2,31)12-30/h3-10,31H,11-12H2,1-2H3,(H,28,29)
InChIKeyQTIKSURCLXYWIS-UHFFFAOYSA-N
MW496.49 g/mol
LogP3.98
Rot. Bonds5

About N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide

N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide (PubChem CID 134306826) has the molecular formula C22H20F4N4O3S and a molecular weight of 496.49 g/mol. Its IUPAC name is N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide.

Molecular Properties

Compound NameN-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide
PubChem CID134306826
Molecular FormulaC22H20F4N4O3S
Molecular Weight496.49 g/mol
Exact Mass496.12
IUPAC NameN-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide
SMILESCc1ccc(F)cc1-c1nc(NS(=O)(=O)c2ccnc(N3CC(C)(O)C3)c2)ccc1C(F)(F)F
InChIInChI=1S/C22H20F4N4O3S/c1-13-3-4-14(23)9-16(13)20-17(22(24,25)26)5-6-18(28-20)29-34(32,33)15-7-8-27-19(10-15)30-11-21(2,31)12-30/h3-10,31H,11-12H2,1-2H3,(H,28,29)
InChIKeyQTIKSURCLXYWIS-UHFFFAOYSA-N
XLogP3.98
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-piperazin-1-ylpyridine-4-sulfonamide
CID 134328909
(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidine-3-carboxylic acid
CID 134308381
2-[(3R)-1-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-3-methylpiperidin-3-yl]acetic acid
CID 155046831
6-fluoro-N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134344498
4-methyl-1-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 153409730
6-(2,5-diazabicyclo[2.2.2]octan-2-yl)-N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134308296
3-[ethyl-[6-[[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]amino]propanoic acid
CID 154674674
(2R)-4-[4-[[4-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]morpholine-2-carboxylic acid
CID 153409750
2-[(3S)-3-methyl-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 154674700
8-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octane-6-carboxylic acid
CID 166716602
6-(7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134328863
6-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide
CID 134344533

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide?
The IUPAC name of N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide (CID 134306826) is N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide.
What is the SMILES notation for N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide?
The canonical SMILES for N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide is Cc1ccc(F)cc1-c1nc(NS(=O)(=O)c2ccnc(N3CC(C)(O)C3)c2)ccc1C(F)(F)F.
What is the InChIKey of N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide?
The InChIKey is QTIKSURCLXYWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O3S/c1-13-3-4-14(23)9-16(13)20-17(22(24,25)26)5-6-18(28-20)29-34(32,33)15-7-8-27-19(10-15)30-11-21(2,31)12-30/h3-10,31H,11-12H2,1-2H3,(H,28,29).
What are the key properties of N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide?
N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide has a molecular weight of 496.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-(3-hydroxy-3-methylazetidin-1-yl)pyridine-4-sulfonamide is sourced from PubChem (CID 134306826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).