4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C17H13BrF2N4O3S2 — CID 129137116

IUPAC4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(Br)cc(C3CNC3)c2)cc1F
InChIInChI=1S/C17H13BrF2N4O3S2/c18-11-1-9(10-6-21-7-10)2-12(3-11)27-15-4-14(20)16(5-13(15)19)29(25,26)24-17-22-8-23-28-17/h1-5,8,10,21H,6-7H2,(H,22,23,24)
InChIKeyYWTUJPUQAXDFBN-UHFFFAOYSA-N
MW503.35 g/mol
LogP3.86
Rot. Bonds6

About 4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 129137116) has the molecular formula C17H13BrF2N4O3S2 and a molecular weight of 503.35 g/mol. Its IUPAC name is 4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID129137116
Molecular FormulaC17H13BrF2N4O3S2
Molecular Weight503.35 g/mol
Exact Mass501.96
IUPAC Name4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(Br)cc(C3CNC3)c2)cc1F
InChIInChI=1S/C17H13BrF2N4O3S2/c18-11-1-9(10-6-21-7-10)2-12(3-11)27-15-4-14(20)16(5-13(15)19)29(25,26)24-17-22-8-23-28-17/h1-5,8,10,21H,6-7H2,(H,22,23,24)
InChIKeyYWTUJPUQAXDFBN-UHFFFAOYSA-N
XLogP3.86
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.35
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,5-difluoro-4-[(4-phenylpiperidin-3-yl)methoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 78111365
4-[4-(difluoromethoxy)-2-(1H-pyrazol-4-yl)phenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716882
4-(4-chloro-2-pyridin-4-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141441697
2,5-difluoro-4-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145181767
4-[[(1R,2R,5S)-2-(4-chlorophenyl)-5-hydroxycyclohexyl]methoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71559327
4-[2-(6-amino-2-pyridinyl)-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71719317
1-[3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylmethylsulfonyl)phenoxy]-5-(trifluoromethyl)phenyl]propan-1-one;3-[2,5-difluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]-5-(trifluoromethyl)benzoic acid;methanamine;methane;dihydrochloride
CID 157127154
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
(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
5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 152889703
4-(4-chloro-2-imidazo[1,5-a]pyrazin-3-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71559364

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 129137116) is 4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2cc(Br)cc(C3CNC3)c2)cc1F.
What is the InChIKey of 4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is YWTUJPUQAXDFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF2N4O3S2/c18-11-1-9(10-6-21-7-10)2-12(3-11)27-15-4-14(20)16(5-13(15)19)29(25,26)24-17-22-8-23-28-17/h1-5,8,10,21H,6-7H2,(H,22,23,24).
What are the key properties of 4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 503.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azetidin-3-yl)-5-bromophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 129137116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).