4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide

C21H19N5O5S — CID 66656840

IUPAC4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(c1ccc(O)cc1)N1CC(COc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C=N1
InChIInChI=1S/C21H19N5O5S/c27-17-4-2-16(3-5-17)20(28)26-13-15(12-24-26)14-31-18-6-8-19(9-7-18)32(29,30)25-21-22-10-1-11-23-21/h1-12,15,27H,13-14H2,(H,22,23,25)
InChIKeyIMJWJXQYIBCZHP-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.12
Rot. Bonds7

About 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 66656840) has the molecular formula C21H19N5O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID66656840
Molecular FormulaC21H19N5O5S
Molecular Weight453.48 g/mol
Exact Mass453.11
IUPAC Name4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESO=C(c1ccc(O)cc1)N1CC(COc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C=N1
InChIInChI=1S/C21H19N5O5S/c27-17-4-2-16(3-5-17)20(28)26-13-15(12-24-26)14-31-18-6-8-19(9-7-18)32(29,30)25-21-22-10-1-11-23-21/h1-12,15,27H,13-14H2,(H,22,23,25)
InChIKeyIMJWJXQYIBCZHP-UHFFFAOYSA-N
XLogP2.12
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 66656842
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 58302632
(3R)-1-(4-ethoxyphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 40783780
4-[3-(phenoxymethyl)piperidine-1-carbonyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87501167
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 669150
silver 4-amino-N-pyrimidin-2-ylbenzenesulfonamide
CID 6711387
bis(4-amino-N-pyrimidin-2-ylbenzenesulfonamide) dichloride
CID 18407969
2,3,4,5,6-pentafluoro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2169475
4-(2,6-dimethylmorpholine-4-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 18108400
methyl 4-[[5-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19448991
4-(dimethylsulfamoyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 4671821

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide (CID 66656840) is 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide is O=C(c1ccc(O)cc1)N1CC(COc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C=N1.
What is the InChIKey of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is IMJWJXQYIBCZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O5S/c27-17-4-2-16(3-5-17)20(28)26-13-15(12-24-26)14-31-18-6-8-19(9-7-18)32(29,30)25-21-22-10-1-11-23-21/h1-12,15,27H,13-14H2,(H,22,23,25).
What are the key properties of 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 453.48 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 66656840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).