4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C22H22ClF3N4O3S2 — CID 78111368

IUPAC4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OCC2CN(CCF)CCC2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C22H22ClF3N4O3S2/c23-16-3-1-14(2-4-16)17-5-7-30(8-6-24)11-15(17)12-33-20-9-19(26)21(10-18(20)25)35(31,32)29-22-27-13-28-34-22/h1-4,9-10,13,15,17H,5-8,11-12H2,(H,27,28,29)
InChIKeyLXZJEDQMTJCHFZ-UHFFFAOYSA-N
MW547.02 g/mol
LogP4.72
Rot. Bonds9

About 4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 78111368) has the molecular formula C22H22ClF3N4O3S2 and a molecular weight of 547.02 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID78111368
Molecular FormulaC22H22ClF3N4O3S2
Molecular Weight547.02 g/mol
Exact Mass546.08
IUPAC Name4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OCC2CN(CCF)CCC2c2ccc(Cl)cc2)cc1F
InChIInChI=1S/C22H22ClF3N4O3S2/c23-16-3-1-14(2-4-16)17-5-7-30(8-6-24)11-15(17)12-33-20-9-19(26)21(10-18(20)25)35(31,32)29-22-27-13-28-34-22/h1-4,9-10,13,15,17H,5-8,11-12H2,(H,27,28,29)
InChIKeyLXZJEDQMTJCHFZ-UHFFFAOYSA-N
XLogP4.72
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.02
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 152707992
4-(4-chlorophenyl)-3-[[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 121375272
4-[[(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71556988
4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71559327
2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111365
4-[[4-(4-chlorophenyl)piperidin-3-yl]methoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111126
4-(4-chloro-2-pyridin-4-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141441697
4-[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]-2,5-difluoro-3-methoxy-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 149434749
N-[4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluorophenyl]sulfonylacetamide
CID 71559036
4-[[(3S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(2-methylpropyl)benzenesulfonamide
CID 129065728
1-[3-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propyl]-2-methylpiperidine-4-carboxylic acid
CID 142731516
5-chloro-2-fluoro-4-[4-fluoro-2-[2-(1-methylazetidin-3-yl)pyrazol-3-yl]phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 57494823

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 78111368) is 4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(OCC2CN(CCF)CCC2c2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is LXZJEDQMTJCHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3S2/c23-16-3-1-14(2-4-16)17-5-7-30(8-6-24)11-15(17)12-33-20-9-19(26)21(10-18(20)25)35(31,32)29-22-27-13-28-34-22/h1-4,9-10,13,15,17H,5-8,11-12H2,(H,27,28,29).
What are the key properties of 4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 547.02 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)-1-(2-fluoroethyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 78111368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).