3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide

C20H12F3N5O3S2 — CID 71718743

IUPAC3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cnn(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H12F3N5O3S2/c21-20(22,23)14-2-1-3-15(9-14)28-12-16(11-26-28)31-18-5-4-17(8-13(18)10-24)33(29,30)27-19-25-6-7-32-19/h1-9,11-12H,(H,25,27)
InChIKeyJBVSUEHPEXEDQY-UHFFFAOYSA-N
MW491.48 g/mol
LogP4.81
Rot. Bonds6

About 3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide

3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide (PubChem CID 71718743) 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-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide
PubChem CID71718743
Molecular FormulaC20H12F3N5O3S2
Molecular Weight491.48 g/mol
Exact Mass491.03
IUPAC Name3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cnn(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H12F3N5O3S2/c21-20(22,23)14-2-1-3-15(9-14)28-12-16(11-26-28)31-18-5-4-17(8-13(18)10-24)33(29,30)27-19-25-6-7-32-19/h1-9,11-12H,(H,25,27)
InChIKeyJBVSUEHPEXEDQY-UHFFFAOYSA-N
XLogP4.81
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide?
The IUPAC name of 3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide (CID 71718743) is 3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide?
The canonical SMILES for 3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cnn(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide?
The InChIKey is JBVSUEHPEXEDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N5O3S2/c21-20(22,23)14-2-1-3-15(9-14)28-12-16(11-26-28)31-18-5-4-17(8-13(18)10-24)33(29,30)27-19-25-6-7-32-19/h1-9,11-12H,(H,25,27).
What are the key properties of 3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide?
3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide has a molecular weight of 491.48 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(1,3-thiazol-2-yl)-4-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]oxybenzenesulfonamide is sourced from PubChem (CID 71718743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).