3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

C22H26FN5O3S2 — CID 2479944

IUPAC3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2nn(CN3CCC[C@@H](O)C3)c(=S)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN5O3S2/c1-25(2)33(30,31)20-7-3-5-16(13-20)21-24-27(15-26-12-4-6-19(29)14-26)22(32)28(21)18-10-8-17(23)9-11-18/h3,5,7-11,13,19,29H,4,6,12,14-15H2,1-2H3/t19-/m1/s1
InChIKeyYTBITHGMCUDTKQ-LJQANCHMSA-N
MW491.61 g/mol
LogP2.87
Rot. Bonds6

About 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide

3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 2479944) has the molecular formula C22H26FN5O3S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID2479944
Molecular FormulaC22H26FN5O3S2
Molecular Weight491.61 g/mol
Exact Mass491.15
IUPAC Name3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2nn(CN3CCC[C@@H](O)C3)c(=S)n2-c2ccc(F)cc2)c1
InChIInChI=1S/C22H26FN5O3S2/c1-25(2)33(30,31)20-7-3-5-16(13-20)21-24-27(15-26-12-4-6-19(29)14-26)22(32)28(21)18-10-8-17(23)9-11-18/h3,5,7-11,13,19,29H,4,6,12,14-15H2,1-2H3/t19-/m1/s1
InChIKeyYTBITHGMCUDTKQ-LJQANCHMSA-N
XLogP2.87
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-ium-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2479943
4-(4-fluorophenyl)-2-[[(3R)-3-methylpiperidin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 25347826
3-[4-(4-fluorophenyl)-5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2419867
1-(3,4-dimethylphenyl)-4-[[(3R)-3-hydroxypiperidin-1-yl]methyl]tetrazole-5-thione
CID 9243233
[4-[[4-(4-fluorophenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 25353090
N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3601438
5-(3-chlorophenyl)-4-(4-iodophenyl)-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 51032242
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114681418
3-[5-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2401277
4-[(4-fluorophenyl)methyl]-2-[(4-methylpiperazin-1-yl)methyl]-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazole-3-thione
CID 3877427
N-(2-aminoethyl)-1-[[3-(dimethylsulfamoyl)phenyl]methyl]piperidine-3-carboxamide
CID 119916692
N,N-dimethylazulene-5-sulfonamide
CID 67469153

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide (CID 2479944) is 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2nn(CN3CCC[C@@H](O)C3)c(=S)n2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YTBITHGMCUDTKQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26FN5O3S2/c1-25(2)33(30,31)20-7-3-5-16(13-20)21-24-27(15-26-12-4-6-19(29)14-26)22(32)28(21)18-10-8-17(23)9-11-18/h3,5,7-11,13,19,29H,4,6,12,14-15H2,1-2H3/t19-/m1/s1.
What are the key properties of 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide?
3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 491.61 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)-1-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-5-sulfanylidene-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 2479944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).