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

C20H13ClFN5O3S2 — CID 71718632

IUPAC4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(Cl)c(Cn2cccn2)c1
InChIInChI=1S/C20H13ClFN5O3S2/c21-17-4-2-15(8-14(17)12-27-7-1-6-25-27)30-18-5-3-16(9-13(18)10-23)32(28,29)26-20-24-11-19(22)31-20/h1-9,11H,12H2,(H,24,26)
InChIKeyCFJACVINOIHLBM-UHFFFAOYSA-N
MW489.94 g/mol
LogP4.65
Rot. Bonds7

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

4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 71718632) has the molecular formula C20H13ClFN5O3S2 and a molecular weight of 489.94 g/mol. Its IUPAC name is 4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID71718632
Molecular FormulaC20H13ClFN5O3S2
Molecular Weight489.94 g/mol
Exact Mass489.01
IUPAC Name4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
SMILESN#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(Cl)c(Cn2cccn2)c1
InChIInChI=1S/C20H13ClFN5O3S2/c21-17-4-2-15(8-14(17)12-27-7-1-6-25-27)30-18-5-3-16(9-13(18)10-23)32(28,29)26-20-24-11-19(22)31-20/h1-9,11H,12H2,(H,24,26)
InChIKeyCFJACVINOIHLBM-UHFFFAOYSA-N
XLogP4.65
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718748
4-[2-chloro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 71718087
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-(2-phenylphenoxy)benzenesulfonamide
CID 71716792
N-(5-chloro-1,3-thiazol-2-yl)-3-cyano-4-fluorobenzenesulfonamide
CID 59436522
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide
CID 71716914
4-(3-chloro-4-cyanophenoxy)-3-cyano-N-pyridazin-4-ylbenzenesulfonamide
CID 118009941
3-cyano-4-(3-ethoxyphenoxy)-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
CID 118009967
2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid
CID 71718193
3-cyano-4-ethoxy-N-(4-pyrazol-1-ylphenyl)benzenesulfonamide
CID 171134139
3-cyano-N-(5-methyl-1,3-thiazol-2-yl)-4-(2-phenylphenoxy)benzenesulfonamide
CID 71717541
3-cyano-N-(5-fluoro-2-pyridinyl)-4-[3-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 86292161
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-propan-2-ylphenoxy)benzenesulfonamide
CID 118009915

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide (CID 71718632) is 4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is N#Cc1cc(S(=O)(=O)Nc2ncc(F)s2)ccc1Oc1ccc(Cl)c(Cn2cccn2)c1.
What is the InChIKey of 4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is CFJACVINOIHLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5O3S2/c21-17-4-2-15(8-14(17)12-27-7-1-6-25-27)30-18-5-3-16(9-13(18)10-23)32(28,29)26-20-24-11-19(22)31-20/h1-9,11H,12H2,(H,24,26).
What are the key properties of 4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 489.94 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71718632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).