N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

C23H22N6O6S — CID 2972583

IUPACN-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)cc2)nc(OC)n1
InChIInChI=1S/C23H22N6O6S/c1-29-22(31)17-7-5-4-6-16(17)18(27-29)12-20(30)24-14-8-10-15(11-9-14)36(32,33)28-19-13-21(34-2)26-23(25-19)35-3/h4-11,13H,12H2,1-3H3,(H,24,30)(H,25,26,28)
InChIKeySTQBESBIWHLGJY-UHFFFAOYSA-N
MW510.53 g/mol
LogP1.72
Rot. Bonds8

About N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide

N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 2972583) has the molecular formula C23H22N6O6S and a molecular weight of 510.53 g/mol. Its IUPAC name is N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
PubChem CID2972583
Molecular FormulaC23H22N6O6S
Molecular Weight510.53 g/mol
Exact Mass510.13
IUPAC NameN-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)cc2)nc(OC)n1
InChIInChI=1S/C23H22N6O6S/c1-29-22(31)17-7-5-4-6-16(17)18(27-29)12-20(30)24-14-8-10-15(11-9-14)36(32,33)28-19-13-21(34-2)26-23(25-19)35-3/h4-11,13H,12H2,1-3H3,(H,24,30)(H,25,26,28)
InChIKeySTQBESBIWHLGJY-UHFFFAOYSA-N
XLogP1.72
TPSA154.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-naphthalen-1-yloxyacetamide
CID 4513589
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2,2-dimethylpropanamide
CID 1040326
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-methylphenyl)sulfonylamino]acetamide
CID 25044682
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519117
N-(4-ethoxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 7578327
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526453
3-(4-chloropyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]propanamide
CID 19542060
3-(4-bromo-5-methylpyrazol-1-yl)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]propanamide
CID 19570156
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 25047643
2,6-dichloro-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1322982
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 4778784

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide (CID 2972583) is N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is COc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3nn(C)c(=O)c4ccccc34)cc2)nc(OC)n1.
What is the InChIKey of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is STQBESBIWHLGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O6S/c1-29-22(31)17-7-5-4-6-16(17)18(27-29)12-20(30)24-14-8-10-15(11-9-14)36(32,33)28-19-13-21(34-2)26-23(25-19)35-3/h4-11,13H,12H2,1-3H3,(H,24,30)(H,25,26,28).
What are the key properties of N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide?
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 510.53 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 2972583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).