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

C19H9ClF5N5O4S2 — CID 71718107

IUPAC5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(F)c(OC(F)(F)F)cc2-c2ccnnc2)cc1F
InChIInChI=1S/C19H9ClF5N5O4S2/c20-11-4-17(36(31,32)30-18-29-28-8-35-18)13(22)6-15(11)33-14-5-12(21)16(34-19(23,24)25)3-10(14)9-1-2-26-27-7-9/h1-8H,(H,29,30)
InChIKeyCUWMMPJNTOAAJJ-UHFFFAOYSA-N
MW565.89 g/mol
LogP5.42
Rot. Bonds7

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

5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 71718107) has the molecular formula C19H9ClF5N5O4S2 and a molecular weight of 565.89 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID71718107
Molecular FormulaC19H9ClF5N5O4S2
Molecular Weight565.89 g/mol
Exact Mass564.97
IUPAC Name5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(F)c(OC(F)(F)F)cc2-c2ccnnc2)cc1F
InChIInChI=1S/C19H9ClF5N5O4S2/c20-11-4-17(36(31,32)30-18-29-28-8-35-18)13(22)6-15(11)33-14-5-12(21)16(34-19(23,24)25)3-10(14)9-1-2-26-27-7-9/h1-8H,(H,29,30)
InChIKeyCUWMMPJNTOAAJJ-UHFFFAOYSA-N
XLogP5.42
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.89
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 71718107) is 5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2cc(F)c(OC(F)(F)F)cc2-c2ccnnc2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is CUWMMPJNTOAAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF5N5O4S2/c20-11-4-17(36(31,32)30-18-29-28-8-35-18)13(22)6-15(11)33-14-5-12(21)16(34-19(23,24)25)3-10(14)9-1-2-26-27-7-9/h1-8H,(H,29,30).
What are the key properties of 5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 565.89 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[5-fluoro-2-pyridazin-4-yl-4-(trifluoromethoxy)phenoxy]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).