3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide

C22H13F3N4O3S2 — CID 71717428

IUPAC3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C22H13F3N4O3S2/c23-22(24,25)16-7-8-27-19(12-16)14-1-3-17(4-2-14)32-20-6-5-18(11-15(20)13-26)34(30,31)29-21-28-9-10-33-21/h1-12H,(H,28,29)
InChIKeyNSZRJRNFGPIZHF-UHFFFAOYSA-N
MW502.50 g/mol
LogP5.69
Rot. Bonds6

About 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide

3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide (PubChem CID 71717428) has the molecular formula C22H13F3N4O3S2 and a molecular weight of 502.50 g/mol. Its IUPAC name is 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide
PubChem CID71717428
Molecular FormulaC22H13F3N4O3S2
Molecular Weight502.50 g/mol
Exact Mass502.04
IUPAC Name3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)ccn2)cc1
InChIInChI=1S/C22H13F3N4O3S2/c23-22(24,25)16-7-8-27-19(12-16)14-1-3-17(4-2-14)32-20-6-5-18(11-15(20)13-26)34(30,31)29-21-28-9-10-33-21/h1-12H,(H,28,29)
InChIKeyNSZRJRNFGPIZHF-UHFFFAOYSA-N
XLogP5.69
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide with MolForge

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Related Compounds

3-cyano-4-(2-(1-methyl-1H-pyrazol-5-yl)phenoxy)-N-(thiazol-2-yl)benzenesulfonamide
CID 71718072
4-[2-[2-(aminomethyl)pyridin-4-yl]-4-[3-(trifluoromethyl)phenyl]phenoxy]-3-cyano-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 100951629
PF-06456384 trihydrochloride, >=98% (HPLC)
CID 118540795
4-[2-(6-aminopyridin-3-yl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
CID 46700763
3-cyano-4-[2-(1-methyl-1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-1,3-thiazol-2-ylbenzenesulfonamide
CID 46840814
4-[4-[2-tert-butyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59436587
4-(4-chloro-2-pyrazin-2-ylphenoxy)-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716184
3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide
CID 71716185
3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716188
3-cyano-4-[4-fluoro-2-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716197
4-[2-(2-amino-4-pyridinyl)-4-fluorophenoxy]-N-(5-chloro-1,3-thiazol-2-yl)-3-cyanobenzenesulfonamide
CID 71716243
3-cyano-4-[4-fluoro-2-(6-methoxy-3-pyridinyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716252

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide?
The IUPAC name of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide (CID 71717428) is 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)ccn2)cc1.
What is the InChIKey of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide?
The InChIKey is NSZRJRNFGPIZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N4O3S2/c23-22(24,25)16-7-8-27-19(12-16)14-1-3-17(4-2-14)32-20-6-5-18(11-15(20)13-26)34(30,31)29-21-28-9-10-33-21/h1-12H,(H,28,29).
What are the key properties of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide?
3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide has a molecular weight of 502.50 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 71717428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).