2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C20H11F3N6O4S2 — CID 142788156

IUPAC2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)ccc(-c2ncns2)c1S(N)(=O)=O
InChIInChI=1S/C20H11F3N6O4S2/c21-20(22,23)33-12-1-3-16(14(7-12)11-5-6-27-28-9-11)32-17-4-2-13(19-26-10-29-34-19)18(15(17)8-24)35(25,30)31/h1-7,9-10H,(H2,25,30,31)
InChIKeyHOSDOVIBBQZWKH-UHFFFAOYSA-N
MW520.47 g/mol
LogP3.87
Rot. Bonds6

About 2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 142788156) has the molecular formula C20H11F3N6O4S2 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID142788156
Molecular FormulaC20H11F3N6O4S2
Molecular Weight520.47 g/mol
Exact Mass520.02
IUPAC Name2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESN#Cc1c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)ccc(-c2ncns2)c1S(N)(=O)=O
InChIInChI=1S/C20H11F3N6O4S2/c21-20(22,23)33-12-1-3-16(14(7-12)11-5-6-27-28-9-11)32-17-4-2-13(19-26-10-29-34-19)18(15(17)8-24)35(25,30)31/h1-7,9-10H,(H2,25,30,31)
InChIKeyHOSDOVIBBQZWKH-UHFFFAOYSA-N
XLogP3.87
TPSA153.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 142788156) is 2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is N#Cc1c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)ccc(-c2ncns2)c1S(N)(=O)=O.
What is the InChIKey of 2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is HOSDOVIBBQZWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N6O4S2/c21-20(22,23)33-12-1-3-16(14(7-12)11-5-6-27-28-9-11)32-17-4-2-13(19-26-10-29-34-19)18(15(17)8-24)35(25,30)31/h1-7,9-10H,(H2,25,30,31).
What are the key properties of 2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 520.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-6-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 142788156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).