4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide

C19H11ClF3N5O3S2 — CID 71718027

IUPAC4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H11ClF3N5O3S2/c20-12-1-3-16(14(7-12)11-5-6-24-25-9-11)31-17-4-2-13(8-15(17)19(21,22)23)33(29,30)28-18-27-26-10-32-18/h1-10H,(H,27,28)
InChIKeyGTSQYOXUPSHCRB-UHFFFAOYSA-N
MW513.91 g/mol
LogP5.26
Rot. Bonds6

About 4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide

4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 71718027) has the molecular formula C19H11ClF3N5O3S2 and a molecular weight of 513.91 g/mol. Its IUPAC name is 4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID71718027
Molecular FormulaC19H11ClF3N5O3S2
Molecular Weight513.91 g/mol
Exact Mass512.99
IUPAC Name4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H11ClF3N5O3S2/c20-12-1-3-16(14(7-12)11-5-6-24-25-9-11)31-17-4-2-13(8-15(17)19(21,22)23)33(29,30)28-18-27-26-10-32-18/h1-10H,(H,27,28)
InChIKeyGTSQYOXUPSHCRB-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 4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide (CID 71718027) is 4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1nncs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnnc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GTSQYOXUPSHCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N5O3S2/c20-12-1-3-16(14(7-12)11-5-6-24-25-9-11)31-17-4-2-13(8-15(17)19(21,22)23)33(29,30)28-18-27-26-10-32-18/h1-10H,(H,27,28).
What are the key properties of 4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide?
4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)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 4-(4-chloro-2-pyridazin-4-ylphenoxy)-N-(1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71718027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).