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

C21H14F3N5O3S2 — CID 71716835

IUPAC3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1ccc(C(F)(F)F)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C21H14F3N5O3S2/c1-29-17(6-7-27-29)16-4-2-14(21(22,23)24)11-19(16)32-18-5-3-15(10-13(18)12-25)34(30,31)28-20-26-8-9-33-20/h2-11H,1H3,(H,26,28)
InChIKeyYUPWAADEONYAME-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.03
Rot. Bonds6

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

3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71716835) has the molecular formula C21H14F3N5O3S2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71716835
Molecular FormulaC21H14F3N5O3S2
Molecular Weight505.50 g/mol
Exact Mass505.05
IUPAC Name3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1ccc(C(F)(F)F)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C21H14F3N5O3S2/c1-29-17(6-7-27-29)16-4-2-14(21(22,23)24)11-19(16)32-18-5-3-15(10-13(18)12-25)34(30,31)28-20-26-8-9-33-20/h2-11H,1H3,(H,26,28)
InChIKeyYUPWAADEONYAME-UHFFFAOYSA-N
XLogP5.03
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71716835) is 3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cn1nccc1-c1ccc(C(F)(F)F)cc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N.
What is the InChIKey of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is YUPWAADEONYAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O3S2/c1-29-17(6-7-27-29)16-4-2-14(21(22,23)24)11-19(16)32-18-5-3-15(10-13(18)12-25)34(30,31)28-20-26-8-9-33-20/h2-11H,1H3,(H,26,28).
What are the key properties of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 505.50 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-5-(trifluoromethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71716835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).