3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide

C20H12F3N5O3S2 — CID 71716185

IUPAC3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C20H12F3N5O3S2/c21-20(22,23)18-10-16(26-27-18)12-1-3-14(4-2-12)31-17-6-5-15(9-13(17)11-24)33(29,30)28-19-25-7-8-32-19/h1-10H,(H,25,28)(H,26,27)
InChIKeyNZMJAABUQRSZBD-UHFFFAOYSA-N
MW491.48 g/mol
LogP5.02
Rot. Bonds6

About 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide

3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide (PubChem CID 71716185) has the molecular formula C20H12F3N5O3S2 and a molecular weight of 491.48 g/mol. Its IUPAC name is 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide
PubChem CID71716185
Molecular FormulaC20H12F3N5O3S2
Molecular Weight491.48 g/mol
Exact Mass491.03
IUPAC Name3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C20H12F3N5O3S2/c21-20(22,23)18-10-16(26-27-18)12-1-3-14(4-2-12)31-17-6-5-15(9-13(17)11-24)33(29,30)28-19-25-7-8-32-19/h1-10H,(H,25,28)(H,26,27)
InChIKeyNZMJAABUQRSZBD-UHFFFAOYSA-N
XLogP5.02
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[4-Chloro-2-(1H-pyrazol-4-yl)phenoxy]-3-cyano-N-1,3-thiazol-2-ylbenzenesulfonamide
CID 46840813
3-cyano-4-[2-(1-methyl-1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-1,3-thiazol-2-ylbenzenesulfonamide
CID 46840814
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-[4-fluoro-2-(1H-pyrazol-4-yl)phenoxy]benzenesulfonamide
CID 46840816
2,5-difluoro-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840947
3-cyano-4-[2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 46840951
3-cyano-4-[2-(5-methyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)phenoxy]-N-1,2,4-thiadiazol-5-ylbenzenesulfonamide
CID 57494822
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-(1-methyl-1H-pyrazol-5-yl)phenoxy]-3-cyano-N-1,3-thiazol-2-ylbenzenesulfonamide
CID 59436599
3-fluoro-4-[2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 59436623
4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716175
3-cyano-4-[4-(2-ethyl-5-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716188

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide?
The IUPAC name of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide (CID 71716185) is 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1.
What is the InChIKey of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide?
The InChIKey is NZMJAABUQRSZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O3S2/c21-20(22,23)18-10-16(26-27-18)12-1-3-14(4-2-12)31-17-6-5-15(9-13(17)11-24)33(29,30)28-19-25-7-8-32-19/h1-10H,(H,25,28)(H,26,27).
What are the key properties of 3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide?
3-cyano-N-(1,3-thiazol-2-yl)-4-[4-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide has a molecular weight of 491.48 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 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-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 71716185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).