2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid

C20H12ClN5O5S2 — CID 71718193

IUPAC2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cc(Cl)cn2)c(C(=O)O)c1
InChIInChI=1S/C20H12ClN5O5S2/c21-13-10-24-26(11-13)17-3-1-14(8-16(17)19(27)28)31-18-4-2-15(7-12(18)9-22)33(29,30)25-20-23-5-6-32-20/h1-8,10-11H,(H,23,25)(H,27,28)
InChIKeyXBTQIJKLLAUJNM-UHFFFAOYSA-N
MW501.93 g/mol
LogP4.15
Rot. Bonds7

About 2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid

2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid (PubChem CID 71718193) has the molecular formula C20H12ClN5O5S2 and a molecular weight of 501.93 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid
PubChem CID71718193
Molecular FormulaC20H12ClN5O5S2
Molecular Weight501.93 g/mol
Exact Mass501.00
IUPAC Name2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid
SMILESN#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cc(Cl)cn2)c(C(=O)O)c1
InChIInChI=1S/C20H12ClN5O5S2/c21-13-10-24-26(11-13)17-3-1-14(8-16(17)19(27)28)31-18-4-2-15(7-12(18)9-22)33(29,30)25-20-23-5-6-32-20/h1-8,10-11H,(H,23,25)(H,27,28)
InChIKeyXBTQIJKLLAUJNM-UHFFFAOYSA-N
XLogP4.15
TPSA147.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-chloro-2-(4-fluoro-1H-pyrazol-5-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71716840
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
4-[4-chloro-2-[(3-hydroxypyrrolidin-1-yl)methyl]phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71719850
3-cyano-4-[(6-phenyl-4-pyridin-4-yl-3-pyridinyl)oxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 90099750
4-[4-bromo-2-(2-methylpyrazol-3-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71720541
2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]oxy-5-(1,3-thiazol-2-ylsulfamoyl)benzamide
CID 71717554
3-cyano-4-[5-fluoro-2-(2-methylpyrazol-3-yl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718070
4-[4-chloro-3-methyl-2-(1,3,4-oxadiazol-2-yl)phenoxy]-3-cyano-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71717574
3-cyano-4-[2-fluoro-4-(pyrazol-1-ylmethyl)phenoxy]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71718748
4-[4-chloro-3-(pyrazol-1-ylmethyl)phenoxy]-3-cyano-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 71718632
[3-[4-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]-3-(2-methylpyrazol-3-yl)phenyl]phenyl]methylcarbamic acid
CID 87277522
3-cyano-N-(5-fluoro-2-pyridinyl)-4-(3-methoxy-4-pyrazol-1-ylphenoxy)benzenesulfonamide
CID 71716914

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid (CID 71718193) is 2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid is N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cc(Cl)cn2)c(C(=O)O)c1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid?
The InChIKey is XBTQIJKLLAUJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5O5S2/c21-13-10-24-26(11-13)17-3-1-14(8-16(17)19(27)28)31-18-4-2-15(7-12(18)9-22)33(29,30)25-20-23-5-6-32-20/h1-8,10-11H,(H,23,25)(H,27,28).
What are the key properties of 2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid?
2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid has a molecular weight of 501.93 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-5-[2-cyano-4-(1,3-thiazol-2-ylsulfamoyl)phenoxy]benzoic acid is sourced from PubChem (CID 71718193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).