2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H15F5N4O3S2 — CID 71719925

IUPAC2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2C2=CCNCC2)cc1F
InChIInChI=1S/C20H15F5N4O3S2/c21-14-9-18(34(30,31)29-19-27-10-28-33-19)15(22)8-17(14)32-16-2-1-12(20(23,24)25)7-13(16)11-3-5-26-6-4-11/h1-3,7-10,26H,4-6H2,(H,27,28,29)
InChIKeyNOPAZNSWHUGMPN-UHFFFAOYSA-N
MW518.49 g/mol
LogP4.80
Rot. Bonds6

About 2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71719925) has the molecular formula C20H15F5N4O3S2 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71719925
Molecular FormulaC20H15F5N4O3S2
Molecular Weight518.49 g/mol
Exact Mass518.05
IUPAC Name2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2C2=CCNCC2)cc1F
InChIInChI=1S/C20H15F5N4O3S2/c21-14-9-18(34(30,31)29-19-27-10-28-33-19)15(22)8-17(14)32-16-2-1-12(20(23,24)25)7-13(16)11-3-5-26-6-4-11/h1-3,7-10,26H,4-6H2,(H,27,28,29)
InChIKeyNOPAZNSWHUGMPN-UHFFFAOYSA-N
XLogP4.80
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 54.80
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-[2-[3-(azetidin-1-ylmethyl)phenyl]-4-(trifluoromethyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717539
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
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-(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
2,5-difluoro-4-[[3-fluoro-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558274
4-[[(3S,4R)-4-(4-chlorophenyl)piperidin-3-yl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558578
2,5-difluoro-4-[[(3R,4S)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71559034
3-cyano-N-(1,2,4-thiadiazol-5-yl)-4-[2-[4-(trifluoromethoxy)phenyl]phenoxy]benzenesulfonamide
CID 71716186
3-cyano-4-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71717493

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71719925) is 2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2C2=CCNCC2)cc1F.
What is the InChIKey of 2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is NOPAZNSWHUGMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4O3S2/c21-14-9-18(34(30,31)29-19-27-10-28-33-19)15(22)8-17(14)32-16-2-1-12(20(23,24)25)7-13(16)11-3-5-26-6-4-11/h1-3,7-10,26H,4-6H2,(H,27,28,29).
What are the key properties of 2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 518.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71719925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).