4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C21H11ClN6O3S2 — CID 71717416

IUPAC4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1ccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)nc1
InChIInChI=1S/C21H11ClN6O3S2/c22-15-2-5-20(17(8-15)18-4-1-13(9-23)11-25-18)31-19-6-3-16(7-14(19)10-24)33(29,30)28-21-26-12-27-32-21/h1-8,11-12H,(H,26,27,28)
InChIKeyXCOWAHKCVFNRDK-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.59
Rot. Bonds6

About 4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71717416) has the molecular formula C21H11ClN6O3S2 and a molecular weight of 494.95 g/mol. Its IUPAC name is 4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71717416
Molecular FormulaC21H11ClN6O3S2
Molecular Weight494.95 g/mol
Exact Mass494.00
IUPAC Name4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1ccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)nc1
InChIInChI=1S/C21H11ClN6O3S2/c22-15-2-5-20(17(8-15)18-4-1-13(9-23)11-25-18)31-19-6-3-16(7-14(19)10-24)33(29,30)28-21-26-12-27-32-21/h1-8,11-12H,(H,26,27,28)
InChIKeyXCOWAHKCVFNRDK-UHFFFAOYSA-N
XLogP4.59
TPSA141.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-Chloro-2-(2-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841790
4-[2-[2-(aminomethyl)pyridin-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 100951629
4-[2-(2-aminopyridin-4-yl)-4-chlorophenoxy]-2,5-difluoro-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840818
4-{2-[2-(aminomethyl)pyridin-4-yl]-4-chlorophenoxy}-5-chloro-2-fluoro-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841082
4-{4-Chloro-2-[2-(dimethylamino)pyridin-4-yl]phenoxy}-3-cyano-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46841786
4-[4-chloro-2-(2-cyclobutyloxy-4-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 57494826
4-(4-chloro-2-quinoxalin-6-ylphenoxy)-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71558468
4-(4-chloro-2-pyrazin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716184
4-[4-chloro-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-pyrimidin-4-ylbenzenesulfonamide
CID 71716191
4-[4-chloro-2-(6-morpholin-4-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716198
4-[4-chloro-2-(6-piperazin-1-ylpyrimidin-4-yl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716251
4-[2-(6-amino-3-pyridinyl)-4-chlorophenoxy]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 71716267

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71717416) is 4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1ccc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)nc1.
What is the InChIKey of 4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is XCOWAHKCVFNRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClN6O3S2/c22-15-2-5-20(17(8-15)18-4-1-13(9-23)11-25-18)31-19-6-3-16(7-14(19)10-24)33(29,30)28-21-26-12-27-32-21/h1-8,11-12H,(H,26,27,28).
What are the key properties of 4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 494.95 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(5-cyano-2-pyridinyl)phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71717416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).