2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

C22H26FN5O3S2 — CID 55396893

IUPAC2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C22H26FN5O3S2/c1-32-15-11-18(26-33(30,31)19-7-3-2-6-17(19)23)22(29)27-13-9-16(10-14-27)21-25-24-20-8-4-5-12-28(20)21/h2-8,12,16,18,26H,9-11,13-15H2,1H3
InChIKeyPHOHXVUDRBAGRM-UHFFFAOYSA-N
MW491.61 g/mol
LogP2.67
Rot. Bonds8

About 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide

2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (PubChem CID 55396893) has the molecular formula C22H26FN5O3S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
PubChem CID55396893
Molecular FormulaC22H26FN5O3S2
Molecular Weight491.61 g/mol
Exact Mass491.15
IUPAC Name2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide
SMILESCSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C22H26FN5O3S2/c1-32-15-11-18(26-33(30,31)19-7-3-2-6-17(19)23)22(29)27-13-9-16(10-14-27)21-25-24-20-8-4-5-12-28(20)21/h2-8,12,16,18,26H,9-11,13-15H2,1H3
InChIKeyPHOHXVUDRBAGRM-UHFFFAOYSA-N
XLogP2.67
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

2-fluoro-N-[1-[4-(4-methylpentanoyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55975657
N-[1-[4-(2,6-dimethylphenoxy)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-fluorobenzenesulfonamide
CID 55859325
1-(2-fluorophenyl)sulfonyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-4-carboxamide
CID 23474207
N-[1-[4-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119559965
N-(1-benzylpyrrolidin-3-yl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55338738
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 24537371
2-(4-methylphenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 131927097
2-fluoro-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]benzenesulfonamide
CID 18108508
N-[1-[4-(methylaminomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide;hydrochloride
CID 119542866
N-[(2R)-1-oxo-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-2-yl]benzenesulfonamide
CID 42581584
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55527382
N-(4-fluorophenyl)-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55333970

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide (CID 55396893) is 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
The InChIKey is PHOHXVUDRBAGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S2/c1-32-15-11-18(26-33(30,31)19-7-3-2-6-17(19)23)22(29)27-13-9-16(10-14-27)21-25-24-20-8-4-5-12-28(20)21/h2-8,12,16,18,26H,9-11,13-15H2,1H3.
What are the key properties of 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide?
2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide has a molecular weight of 491.61 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-methylsulfanyl-1-oxo-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 55396893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).