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

C20H14FN5O3S2 — CID 71719344

IUPAC3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccnn1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C20H14FN5O3S2/c1-13-6-7-24-26(13)17-11-15(21)2-4-19(17)29-18-5-3-16(10-14(18)12-22)31(27,28)25-20-23-8-9-30-20/h2-11H,1H3,(H,23,25)
InChIKeyAYUJRBFWXTWABM-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.24
Rot. Bonds6

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

3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71719344) has the molecular formula C20H14FN5O3S2 and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71719344
Molecular FormulaC20H14FN5O3S2
Molecular Weight455.50 g/mol
Exact Mass455.05
IUPAC Name3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1ccnn1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIInChI=1S/C20H14FN5O3S2/c1-13-6-7-24-26(13)17-11-15(21)2-4-19(17)29-18-5-3-16(10-14(18)12-22)31(27,28)25-20-23-8-9-30-20/h2-11H,1H3,(H,23,25)
InChIKeyAYUJRBFWXTWABM-UHFFFAOYSA-N
XLogP4.24
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71719344) is 3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1ccnn1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N.
What is the InChIKey of 3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is AYUJRBFWXTWABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O3S2/c1-13-6-7-24-26(13)17-11-15(21)2-4-19(17)29-18-5-3-16(10-14(18)12-22)31(27,28)25-20-23-8-9-30-20/h2-11H,1H3,(H,23,25).
What are the key properties of 3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 455.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[4-fluoro-2-(5-methylpyrazol-1-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71719344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).