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

C20H14FN5O3S2 — CID 71718748

IUPAC3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cn2cccn2)cc1F
InChIInChI=1S/C20H14FN5O3S2/c21-17-10-14(13-26-8-1-6-24-26)2-4-19(17)29-18-5-3-16(11-15(18)12-22)31(27,28)25-20-23-7-9-30-20/h1-11H,13H2,(H,23,25)
InChIKeyJKZAFIZDANXLMW-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.99
Rot. Bonds7

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

3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71718748) has the molecular formula C20H14FN5O3S2 and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71718748
Molecular FormulaC20H14FN5O3S2
Molecular Weight455.50 g/mol
Exact Mass455.05
IUPAC Name3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cn2cccn2)cc1F
InChIInChI=1S/C20H14FN5O3S2/c21-17-10-14(13-26-8-1-6-24-26)2-4-19(17)29-18-5-3-16(11-15(18)12-22)31(27,28)25-20-23-7-9-30-20/h1-11H,13H2,(H,23,25)
InChIKeyJKZAFIZDANXLMW-UHFFFAOYSA-N
XLogP3.99
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyano-4-[5-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718070
4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71719850
4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71720541
4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 71718632
4-[4-chloro-2-(4-fluoro-1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716840
3-cyano-4-[(6-phenyl-4-pyridin-4-yl-3-pyridinyl)oxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90099750
[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid
CID 87277522
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71719345
4-[1-tert-butyl-3-[(4-chlorophenyl)methyl]pyrazol-5-yl]oxy-3-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71717557
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(2,4,5-trifluorophenoxy)benzenesulfonamide
CID 118009963
3-cyano-4-(2-fluorophenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009901
2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid
CID 71718193

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 71718748) is 3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cn2cccn2)cc1F.
What is the InChIKey of 3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is JKZAFIZDANXLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5O3S2/c21-17-10-14(13-26-8-1-6-24-26)2-4-19(17)29-18-5-3-16(11-15(18)12-22)31(27,28)25-20-23-7-9-30-20/h1-11H,13H2,(H,23,25).
What are the key properties of 3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 455.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).