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

C20H13F3N6O3S2 — CID 71718689

IUPAC3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C20H13F3N6O3S2/c1-29-16(6-7-26-29)15-9-13(20(21,22)23)2-4-18(15)32-17-5-3-14(8-12(17)10-24)34(30,31)28-19-25-11-27-33-19/h2-9,11H,1H3,(H,25,27,28)
InChIKeyWISLWYZBJLEUPL-UHFFFAOYSA-N
MW506.49 g/mol
LogP4.42
Rot. Bonds6

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

3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71718689) has the molecular formula C20H13F3N6O3S2 and a molecular weight of 506.49 g/mol. Its IUPAC name is 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71718689
Molecular FormulaC20H13F3N6O3S2
Molecular Weight506.49 g/mol
Exact Mass506.04
IUPAC Name3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C20H13F3N6O3S2/c1-29-16(6-7-26-29)15-9-13(20(21,22)23)2-4-18(15)32-17-5-3-14(8-12(17)10-24)34(30,31)28-19-25-11-27-33-19/h2-9,11H,1H3,(H,25,27,28)
InChIKeyWISLWYZBJLEUPL-UHFFFAOYSA-N
XLogP4.42
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.42
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-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71718689) is 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is WISLWYZBJLEUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O3S2/c1-29-16(6-7-26-29)15-9-13(20(21,22)23)2-4-18(15)32-17-5-3-14(8-12(17)10-24)34(30,31)28-19-25-11-27-33-19/h2-9,11H,1H3,(H,25,27,28).
What are the key properties of 3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 506.49 g/mol, XLogP of 4.42, 6 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-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71718689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).