N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide

C22H19Cl2N3O4S — CID 505138

IUPACN-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCCS(=O)(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H19Cl2N3O4S/c1-2-32(30,31)17-6-3-5-16(12-17)27(14-15-7-8-18(23)19(24)11-15)21(29)13-20(28)22-25-9-4-10-26-22/h3-12H,2,13-14H2,1H3
InChIKeyXNDZRPSXISDFLX-UHFFFAOYSA-N
MW492.38 g/mol
LogP4.38
Rot. Bonds8

About N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide

N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505138) has the molecular formula C22H19Cl2N3O4S and a molecular weight of 492.38 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505138
Molecular FormulaC22H19Cl2N3O4S
Molecular Weight492.38 g/mol
Exact Mass491.05
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCCS(=O)(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H19Cl2N3O4S/c1-2-32(30,31)17-6-3-5-16(12-17)27(14-15-7-8-18(23)19(24)11-15)21(29)13-20(28)22-25-9-4-10-26-22/h3-12H,2,13-14H2,1H3
InChIKeyXNDZRPSXISDFLX-UHFFFAOYSA-N
XLogP4.38
TPSA97.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-Dichloro-benzyl)-3-oxo-N-[3-(2-oxo-2-pyrimidin-2-yl-ethanesulfonyl)-phenyl]-3-pyrimidin-2-yl-propionamide
CID 505147
N-(3,4-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505067
N-Benzyl-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505068
N-(2,4-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505128
N-(3,5-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505129
N-(3-Chloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505133
N-(4-Chloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505134
N-[(3,4-dichlorophenyl)methyl]-N-[3-(1-methyl-2-oxo-2-pyrimidin-2-yl-ethyl)sulfonylphenyl]-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505139
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide
CID 505143
N-[(3,4-dichlorophenyl)methyl]-N-(3-isopropylsulfonylphenyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505146
N-[(3,4-dichlorophenyl)methyl]-3-oxo-3-pyrimidin-2-yl-N-[4-(trifluoromethylsulfonyl)phenyl]propanamide
CID 505148
N-[(3,4-dichlorophenyl)methyl]-N-(3-isopropylsulfonylphenyl)-3-(4-methoxypyrimidin-2-yl)-3-oxo-propanamide
CID 505150

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505138) is N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide is CCS(=O)(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is XNDZRPSXISDFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O4S/c1-2-32(30,31)17-6-3-5-16(12-17)27(14-15-7-8-18(23)19(24)11-15)21(29)13-20(28)22-25-9-4-10-26-22/h3-12H,2,13-14H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 492.38 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-N-(3-ethylsulfonylphenyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).