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

C19H11ClF3N5O3S2 — CID 71716887

IUPAC3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)c(Cl)c1
InChIInChI=1S/C19H11ClF3N5O3S2/c20-15-8-13(33(29,30)28-18-24-10-27-32-18)2-4-17(15)31-16-3-1-12(19(21,22)23)7-14(16)11-5-6-25-26-9-11/h1-10H,(H,24,27,28)
InChIKeyBJVRHMAQWBOUOK-UHFFFAOYSA-N
MW513.91 g/mol
LogP5.26
Rot. Bonds6

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

3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71716887) has the molecular formula C19H11ClF3N5O3S2 and a molecular weight of 513.91 g/mol. Its IUPAC name is 3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71716887
Molecular FormulaC19H11ClF3N5O3S2
Molecular Weight513.91 g/mol
Exact Mass512.99
IUPAC Name3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)c(Cl)c1
InChIInChI=1S/C19H11ClF3N5O3S2/c20-15-8-13(33(29,30)28-18-24-10-27-32-18)2-4-17(15)31-16-3-1-12(19(21,22)23)7-14(16)11-5-6-25-26-9-11/h1-10H,(H,24,27,28)
InChIKeyBJVRHMAQWBOUOK-UHFFFAOYSA-N
XLogP5.26
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.91
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71716887) is 3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is BJVRHMAQWBOUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O3S2/c20-15-8-13(33(29,30)28-18-24-10-27-32-18)2-4-17(15)31-16-3-1-12(19(21,22)23)7-14(16)11-5-6-25-26-9-11/h1-10H,(H,24,27,28).
What are the key properties of 3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 513.91 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-pyridazin-4-yl-4-(trifluoromethyl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71716887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).