3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C19H12F2N6O3S2 — CID 71719245

IUPAC3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(F)ccc1Oc1c(F)cc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C19H12F2N6O3S2/c1-27-16(4-5-24-27)14-7-12(20)2-3-17(14)30-18-11(9-22)6-13(8-15(18)21)32(28,29)26-19-23-10-25-31-19/h2-8,10H,1H3,(H,23,25,26)
InChIKeyGHCRJKFYNXMJED-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.68
Rot. Bonds6

About 3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 71719245) has the molecular formula C19H12F2N6O3S2 and a molecular weight of 474.47 g/mol. Its IUPAC name is 3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID71719245
Molecular FormulaC19H12F2N6O3S2
Molecular Weight474.47 g/mol
Exact Mass474.04
IUPAC Name3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCn1nccc1-c1cc(F)ccc1Oc1c(F)cc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIInChI=1S/C19H12F2N6O3S2/c1-27-16(4-5-24-27)14-7-12(20)2-3-17(14)30-18-11(9-22)6-13(8-15(18)21)32(28,29)26-19-23-10-25-31-19/h2-8,10H,1H3,(H,23,25,26)
InChIKeyGHCRJKFYNXMJED-UHFFFAOYSA-N
XLogP3.68
TPSA122.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 71719245) is 3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is Cn1nccc1-c1cc(F)ccc1Oc1c(F)cc(S(=O)(=O)Nc2ncns2)cc1C#N.
What is the InChIKey of 3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is GHCRJKFYNXMJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N6O3S2/c1-27-16(4-5-24-27)14-7-12(20)2-3-17(14)30-18-11(9-22)6-13(8-15(18)21)32(28,29)26-19-23-10-25-31-19/h2-8,10H,1H3,(H,23,25,26).
What are the key properties of 3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 474.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-5-fluoro-4-[4-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 71719245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).