N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide

C20H19Cl2N5O4S — CID 1212112

IUPACN-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(C)cc(NNC(=O)COc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C20H19Cl2N5O4S/c1-12-3-6-15(7-4-12)32(29,30)27-20-23-13(2)9-18(24-20)25-26-19(28)11-31-17-8-5-14(21)10-16(17)22/h3-10H,11H2,1-2H3,(H,26,28)(H2,23,24,25,27)
InChIKeyWKTKHESUMJEEAR-UHFFFAOYSA-N
MW496.38 g/mol
LogP3.72
Rot. Bonds8

About N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide

N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide (PubChem CID 1212112) has the molecular formula C20H19Cl2N5O4S and a molecular weight of 496.38 g/mol. Its IUPAC name is N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide
PubChem CID1212112
Molecular FormulaC20H19Cl2N5O4S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC NameN-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(C)cc(NNC(=O)COc3ccc(Cl)cc3Cl)n2)cc1
InChIInChI=1S/C20H19Cl2N5O4S/c1-12-3-6-15(7-4-12)32(29,30)27-20-23-13(2)9-18(24-20)25-26-19(28)11-31-17-8-5-14(21)10-16(17)22/h3-10H,11H2,1-2H3,(H,26,28)(H2,23,24,25,27)
InChIKeyWKTKHESUMJEEAR-UHFFFAOYSA-N
XLogP3.72
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]acetamide
CID 122325285
4-(2,4-dichlorophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 3568718
2-(4-chloro-2-methylphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 14870431
2-(2,4-dichlorophenoxy)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]acetamide
CID 978969
N'-(4-methylphenyl)sulfonyl-2-(2,4,5-trichlorophenoxy)acetohydrazide
CID 165343411
4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzenesulfonyl chloride
CID 13315417
N-[4-(tert-butylsulfamoyl)phenyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4693583
2-(2,4-dichlorophenoxy)-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 12620177
2-(4-chloro-2-methylphenoxy)-N-[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 1013139
2-(2,4-dichlorophenoxy)-N-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]methyl]acetamide
CID 91966973
2-(2,5-dimethylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 30390308
2,5-dichloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1010695

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide (CID 1212112) is N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2nc(C)cc(NNC(=O)COc3ccc(Cl)cc3Cl)n2)cc1.
What is the InChIKey of N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is WKTKHESUMJEEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O4S/c1-12-3-6-15(7-4-12)32(29,30)27-20-23-13(2)9-18(24-20)25-26-19(28)11-31-17-8-5-14(21)10-16(17)22/h3-10H,11H2,1-2H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide?
N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 496.38 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,4-dichlorophenoxy)acetyl]hydrazinyl]-6-methylpyrimidin-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1212112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).