5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

C19H10ClFN6O3S2 — CID 71717415

IUPAC5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESN#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(-c2ccnnc2)c1
InChIInChI=1S/C19H10ClFN6O3S2/c20-14-6-18(32(28,29)27-19-26-25-10-31-19)15(21)7-17(14)30-16-2-1-11(8-22)5-13(16)12-3-4-23-24-9-12/h1-7,9-10H,(H,26,27)
InChIKeyBKXLYXDIUUCATG-UHFFFAOYSA-N
MW488.91 g/mol
LogP4.25
Rot. Bonds6

About 5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide

5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 71717415) has the molecular formula C19H10ClFN6O3S2 and a molecular weight of 488.91 g/mol. Its IUPAC name is 5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
PubChem CID71717415
Molecular FormulaC19H10ClFN6O3S2
Molecular Weight488.91 g/mol
Exact Mass487.99
IUPAC Name5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
SMILESN#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(-c2ccnnc2)c1
InChIInChI=1S/C19H10ClFN6O3S2/c20-14-6-18(32(28,29)27-19-26-25-10-31-19)15(21)7-17(14)30-16-2-1-11(8-22)5-13(16)12-3-4-23-24-9-12/h1-7,9-10H,(H,26,27)
InChIKeyBKXLYXDIUUCATG-UHFFFAOYSA-N
XLogP4.25
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 71717415) is 5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nncs3)cc2Cl)c(-c2ccnnc2)c1.
What is the InChIKey of 5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
The InChIKey is BKXLYXDIUUCATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClFN6O3S2/c20-14-6-18(32(28,29)27-19-26-25-10-31-19)15(21)7-17(14)30-16-2-1-11(8-22)5-13(16)12-3-4-23-24-9-12/h1-7,9-10H,(H,26,27).
What are the key properties of 5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide?
5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 488.91 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-cyano-2-pyridazin-4-ylphenoxy)-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71717415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).