4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide

C22H18ClN5O5S — CID 58302632

IUPAC4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1COc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C22H18ClN5O5S/c1-14-19(21(30)28(26-14)20(29)15-3-5-16(23)6-4-15)13-33-17-7-9-18(10-8-17)34(31,32)27-22-24-11-2-12-25-22/h2-12,19H,13H2,1H3,(H,24,25,27)
InChIKeyUHVWUUAOCHHHCO-UHFFFAOYSA-N
MW499.94 g/mol
LogP2.98
Rot. Bonds7

About 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 58302632) has the molecular formula C22H18ClN5O5S and a molecular weight of 499.94 g/mol. Its IUPAC name is 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID58302632
Molecular FormulaC22H18ClN5O5S
Molecular Weight499.94 g/mol
Exact Mass499.07
IUPAC Name4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1COc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C22H18ClN5O5S/c1-14-19(21(30)28(26-14)20(29)15-3-5-16(23)6-4-15)13-33-17-7-9-18(10-8-17)34(31,32)27-22-24-11-2-12-25-22/h2-12,19H,13H2,1H3,(H,24,25,27)
InChIKeyUHVWUUAOCHHHCO-UHFFFAOYSA-N
XLogP2.98
TPSA130.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.94
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 98542324
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 58302648
4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 46226710
4-chloro-N-pyrimidin-2-ylbenzenesulfonamide
CID 935725
4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]sulfanyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 123932837
4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 66656840
4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 123808153
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
CID 58302636
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
CID 58302524
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922
4-amino-2-(4-chlorobenzoyl)-5-methyl-4H-pyrazol-3-one
CID 143880069
4-[[2-(4-hydroxybenzoyl)-3,4-dihydropyrazol-4-yl]oxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 66656842

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide (CID 58302632) is 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide is CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1COc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is UHVWUUAOCHHHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O5S/c1-14-19(21(30)28(26-14)20(29)15-3-5-16(23)6-4-15)13-33-17-7-9-18(10-8-17)34(31,32)27-22-24-11-2-12-25-22/h2-12,19H,13H2,1H3,(H,24,25,27).
What are the key properties of 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 499.94 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 58302632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).