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

C20H18F4N4O3S2 — CID 71558274

IUPAC2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OCC2(F)CNCCC2c2ccc(F)cc2)cc1F
InChIInChI=1S/C20H18F4N4O3S2/c21-13-3-1-12(2-4-13)14-5-6-25-9-20(14,24)10-31-17-7-16(23)18(8-15(17)22)33(29,30)28-19-26-11-27-32-19/h1-4,7-8,11,14,25H,5-6,9-10H2,(H,26,27,28)
InChIKeyYKHBPEAAJKQFPN-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.62
Rot. Bonds7

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

2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71558274) has the molecular formula C20H18F4N4O3S2 and a molecular weight of 502.52 g/mol. Its IUPAC name is 2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71558274
Molecular FormulaC20H18F4N4O3S2
Molecular Weight502.52 g/mol
Exact Mass502.08
IUPAC Name2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(OCC2(F)CNCCC2c2ccc(F)cc2)cc1F
InChIInChI=1S/C20H18F4N4O3S2/c21-13-3-1-12(2-4-13)14-5-6-25-9-20(14,24)10-31-17-7-16(23)18(8-15(17)22)33(29,30)28-19-26-11-27-32-19/h1-4,7-8,11,14,25H,5-6,9-10H2,(H,26,27,28)
InChIKeyYKHBPEAAJKQFPN-UHFFFAOYSA-N
XLogP3.62
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(3R,4S)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558883
4-[[(3S,4R)-4-(4-chloro-3-fluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 89545507
CID 135284025
CID 135284025
5-chloro-4-(4-chloro-2-piperidin-4-ylphenoxy)-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 46841081
4-[[(3R,4S)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71557630
4-[[(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71557789
4-[[(3R,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558118
2,5-difluoro-4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558271
4-[[(3R,4R)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558272
4-[[(3S,4R)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558578
4-[[(3S,4R)-4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558725
2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71559034

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71558274) is 2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(OCC2(F)CNCCC2c2ccc(F)cc2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is YKHBPEAAJKQFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O3S2/c21-13-3-1-12(2-4-13)14-5-6-25-9-20(14,24)10-31-17-7-16(23)18(8-15(17)22)33(29,30)28-19-26-11-27-32-19/h1-4,7-8,11,14,25H,5-6,9-10H2,(H,26,27,28).
What are the key properties of 2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 502.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71558274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).