5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C25H14ClFN6O3S2 — CID 56601985

IUPAC5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cccc(-c2ccc(Oc3cc(F)c(S(=O)(=O)Nc4nncs4)cc3Cl)c(-c3ccnnc3)c2)c1
InChIInChI=1S/C25H14ClFN6O3S2/c26-20-10-24(38(34,35)33-25-32-31-14-37-25)21(27)11-23(20)36-22-5-4-17(16-3-1-2-15(8-16)12-28)9-19(22)18-6-7-29-30-13-18/h1-11,13-14H,(H,32,33)
InChIKeyXODMUAXBFHWMLE-UHFFFAOYSA-N
MW565.01 g/mol
LogP5.92
Rot. Bonds7

About 5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 56601985) has the molecular formula C25H14ClFN6O3S2 and a molecular weight of 565.01 g/mol. Its IUPAC name is 5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID56601985
Molecular FormulaC25H14ClFN6O3S2
Molecular Weight565.01 g/mol
Exact Mass564.02
IUPAC Name5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cccc(-c2ccc(Oc3cc(F)c(S(=O)(=O)Nc4nncs4)cc3Cl)c(-c3ccnnc3)c2)c1
InChIInChI=1S/C25H14ClFN6O3S2/c26-20-10-24(38(34,35)33-25-32-31-14-37-25)21(27)11-23(20)36-22-5-4-17(16-3-1-2-15(8-16)12-28)9-19(22)18-6-7-29-30-13-18/h1-11,13-14H,(H,32,33)
InChIKeyXODMUAXBFHWMLE-UHFFFAOYSA-N
XLogP5.92
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.01
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[4-[2-[2-chloro-5-fluoro-4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenoxy]-5-[3-(trifluoromethyl)phenyl]phenyl]-2-pyridinyl]methyl]-3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 118554651
5-chloro-2-fluoro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenyl]sulfanyl-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 56598057
4-[2-(2-amino-4-pyridinyl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716313
5-chloro-4-[4-chloro-5-(2-fluorophenyl)-2-pyridazin-4-ylphenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 58042249
5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71717497
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 58042347
5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 145406580
5-chloro-2-fluoro-4-[2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71717478
5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716802
4-(4-chloro-2-pyridin-4-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 141441697
5-chloro-4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716265
3-[[4-[5-chloro-2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]-2-pyridinyl]methylamino]propanoic acid
CID 90460813

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 56601985) is 5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is N#Cc1cccc(-c2ccc(Oc3cc(F)c(S(=O)(=O)Nc4nncs4)cc3Cl)c(-c3ccnnc3)c2)c1.
What is the InChIKey of 5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is XODMUAXBFHWMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClFN6O3S2/c26-20-10-24(38(34,35)33-25-32-31-14-37-25)21(27)11-23(20)36-22-5-4-17(16-3-1-2-15(8-16)12-28)9-19(22)18-6-7-29-30-13-18/h1-11,13-14H,(H,32,33).
What are the key properties of 5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 565.01 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(3-cyanophenyl)-2-pyridazin-4-ylphenoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 56601985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).