N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide

C22H21N7O5S — CID 135426892

IUPACN-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide
SMILESCOc1ncnc(NS(=O)(=O)c2ccc(/N=N/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)c1OC
InChIInChI=1S/C22H21N7O5S/c1-14-18(22(30)29(27-14)16-7-5-4-6-8-16)26-25-15-9-11-17(12-10-15)35(31,32)28-20-19(33-2)21(34-3)24-13-23-20/h4-13,27H,1-3H3,(H,23,24,28)/b26-25+
InChIKeyGHUHWVINAFAZOD-OCEACIFDSA-N
MW495.52 g/mol
LogP3.50
Rot. Bonds8

About N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide

N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide (PubChem CID 135426892) has the molecular formula C22H21N7O5S and a molecular weight of 495.52 g/mol. Its IUPAC name is N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide
PubChem CID135426892
Molecular FormulaC22H21N7O5S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC NameN-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide
SMILESCOc1ncnc(NS(=O)(=O)c2ccc(/N=N/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)c1OC
InChIInChI=1S/C22H21N7O5S/c1-14-18(22(30)29(27-14)16-7-5-4-6-8-16)26-25-15-9-11-17(12-10-15)35(31,32)28-20-19(33-2)21(34-3)24-13-23-20/h4-13,27H,1-3H3,(H,23,24,28)/b26-25+
InChIKeyGHUHWVINAFAZOD-OCEACIFDSA-N
XLogP3.50
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 135565183
4-[[5-methyl-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 136857488
4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 17134
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 811786
4-[(4-ethylphenyl)diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135604011
4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 135564870
4-[(5-bromo-2-oxo-1H-indol-3-ylidene)amino]-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 135506880
4-chloro-3-[5-methyl-3-oxo-4-[[4-(phenylsulfamoyl)phenyl]diazenyl]-1H-pyrazol-2-yl]benzenesulfonic acid
CID 135686847
5-methyl-2-phenyl-4-[(4-prop-2-enylphenyl)diazenyl]-1H-pyrazol-3-one
CID 135719010
N-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]piperidine-1-sulfonamide
CID 133083516
sodium;chromium;bis(2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-5-methylsulfonylphenolate)
CID 163360205
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
CID 169331614

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide?
The IUPAC name of N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide (CID 135426892) is N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide.
What is the SMILES notation for N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide?
The canonical SMILES for N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide is COc1ncnc(NS(=O)(=O)c2ccc(/N=N/c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)c1OC.
What is the InChIKey of N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide?
The InChIKey is GHUHWVINAFAZOD-OCEACIFDSA-N. The full InChI is InChI=1S/C22H21N7O5S/c1-14-18(22(30)29(27-14)16-7-5-4-6-8-16)26-25-15-9-11-17(12-10-15)35(31,32)28-20-19(33-2)21(34-3)24-13-23-20/h4-13,27H,1-3H3,(H,23,24,28)/b26-25+.
What are the key properties of N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide?
N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide has a molecular weight of 495.52 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxypyrimidin-4-yl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzenesulfonamide is sourced from PubChem (CID 135426892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).