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

C20H11F3N6O3S2 — CID 71716821

IUPAC3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnn1
InChIInChI=1S/C20H11F3N6O3S2/c21-20(22,23)13-3-5-18(15(9-13)16-2-1-7-26-28-16)32-17-6-4-14(8-12(17)10-24)34(30,31)29-19-25-11-27-33-19/h1-9,11H,(H,25,27,29)
InChIKeyARJLZIQJKVTPEU-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.48
Rot. Bonds6

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

3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716821) has the molecular formula C20H11F3N6O3S2 and a molecular weight of 504.48 g/mol. Its IUPAC name is 3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716821
Molecular FormulaC20H11F3N6O3S2
Molecular Weight504.48 g/mol
Exact Mass504.03
IUPAC Name3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnn1
InChIInChI=1S/C20H11F3N6O3S2/c21-20(22,23)13-3-5-18(15(9-13)16-2-1-7-26-28-16)32-17-6-4-14(8-12(17)10-24)34(30,31)29-19-25-11-27-33-19/h1-9,11H,(H,25,27,29)
InChIKeyARJLZIQJKVTPEU-UHFFFAOYSA-N
XLogP4.48
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.48
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-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716821) is 3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cccnn1.
What is the InChIKey of 3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is ARJLZIQJKVTPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N6O3S2/c21-20(22,23)13-3-5-18(15(9-13)16-2-1-7-26-28-16)32-17-6-4-14(8-12(17)10-24)34(30,31)29-19-25-11-27-33-19/h1-9,11H,(H,25,27,29).
What are the key properties of 3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-4-[2-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 504.48 g/mol, XLogP of 4.48, 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-pyridazin-3-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).