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

C21H14F3N5O4S2 — CID 46840814

IUPAC3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C21H14F3N5O4S2/c1-29-17(6-7-27-29)16-11-14(33-21(22,23)24)2-4-19(16)32-18-5-3-15(10-13(18)12-25)35(30,31)28-20-26-8-9-34-20/h2-11H,1H3,(H,26,28)
InChIKeyBCDWIQULXQSBHX-UHFFFAOYSA-N
MW521.50 g/mol
LogP4.91
Rot. Bonds7

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

3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 46840814) has the molecular formula C21H14F3N5O4S2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID46840814
Molecular FormulaC21H14F3N5O4S2
Molecular Weight521.50 g/mol
Exact Mass521.04
IUPAC Name3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C21H14F3N5O4S2/c1-29-17(6-7-27-29)16-11-14(33-21(22,23)24)2-4-19(16)32-18-5-3-15(10-13(18)12-25)35(30,31)28-20-26-8-9-34-20/h2-11H,1H3,(H,26,28)
InChIKeyBCDWIQULXQSBHX-UHFFFAOYSA-N
XLogP4.91
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 46840814) is 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cn1nccc1-c1cc(OC(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N.
What is the InChIKey of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is BCDWIQULXQSBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O4S2/c1-29-17(6-7-27-29)16-11-14(33-21(22,23)24)2-4-19(16)32-18-5-3-15(10-13(18)12-25)35(30,31)28-20-26-8-9-34-20/h2-11H,1H3,(H,26,28).
What are the key properties of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 521.50 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 46840814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).