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

C21H16ClN7O4S — CID 98542324

IUPAC4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H16ClN7O4S/c1-13-18(20(31)29(27-13)19(30)14-3-5-15(22)6-4-14)26-25-16-7-9-17(10-8-16)34(32,33)28-21-23-11-2-12-24-21/h2-12,18H,1H3,(H,23,24,28)/b26-25+/t18-/m0/s1
InChIKeyHRJNALBHZAXUKU-RRRUWBTGSA-N
MW497.92 g/mol
LogP3.44
Rot. Bonds6

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

4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 98542324) has the molecular formula C21H16ClN7O4S and a molecular weight of 497.92 g/mol. Its IUPAC name is 4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID98542324
Molecular FormulaC21H16ClN7O4S
Molecular Weight497.92 g/mol
Exact Mass497.07
IUPAC Name4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H16ClN7O4S/c1-13-18(20(31)29(27-13)19(30)14-3-5-15(22)6-4-14)26-25-16-7-9-17(10-8-16)34(32,33)28-21-23-11-2-12-24-21/h2-12,18H,1H3,(H,23,24,28)/b26-25+/t18-/m0/s1
InChIKeyHRJNALBHZAXUKU-RRRUWBTGSA-N
XLogP3.44
TPSA146.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.92
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 46226710
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 58302648
4-[[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-(6-chloropyridazin-3-yl)benzenesulfonamide
CID 58302524
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]methoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 58302632
N-[4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylacetamide
CID 98537868
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-[(1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]benzamide
CID 3819848
4-[(E)-2-[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 123808153
4-[[2-(4-chlorobenzoyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyridin-2-ylbenzenesulfonamide
CID 137042855
1-(4-chlorophenyl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]urea
CID 2200922

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide (CID 98542324) is 4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide is CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is HRJNALBHZAXUKU-RRRUWBTGSA-N. The full InChI is InChI=1S/C21H16ClN7O4S/c1-13-18(20(31)29(27-13)19(30)14-3-5-15(22)6-4-14)26-25-16-7-9-17(10-8-16)34(32,33)28-21-23-11-2-12-24-21/h2-12,18H,1H3,(H,23,24,28)/b26-25+/t18-/m0/s1.
What are the key properties of 4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 497.92 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 98542324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).