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

C22H20Cl2N4O4S — CID 505128

IUPACN-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCN(C)S(=O)(=O)c1cccc(N(Cc2ccc(Cl)cc2Cl)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H20Cl2N4O4S/c1-27(2)33(31,32)18-6-3-5-17(12-18)28(14-15-7-8-16(23)11-19(15)24)21(30)13-20(29)22-25-9-4-10-26-22/h3-12H,13-14H2,1-2H3
InChIKeyJIXRDLDRVQRVMV-UHFFFAOYSA-N
MW507.40 g/mol
LogP3.84
Rot. Bonds8

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

N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505128) has the molecular formula C22H20Cl2N4O4S and a molecular weight of 507.40 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505128
Molecular FormulaC22H20Cl2N4O4S
Molecular Weight507.40 g/mol
Exact Mass506.06
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCN(C)S(=O)(=O)c1cccc(N(Cc2ccc(Cl)cc2Cl)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C22H20Cl2N4O4S/c1-27(2)33(31,32)18-6-3-5-17(12-18)28(14-15-7-8-16(23)11-19(15)24)21(30)13-20(29)22-25-9-4-10-26-22/h3-12H,13-14H2,1-2H3
InChIKeyJIXRDLDRVQRVMV-UHFFFAOYSA-N
XLogP3.84
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 53.84
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-(3,5-Dichloro-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505129
N-(3-Dimethylsulfamoyl-phenyl)-N-(4-isobutyl-benzyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505130
N-(4-Cyano-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505132
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-Cyano-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505136
N-(3,4-Dichloro-benzyl)-N-(3-ethanesulfonyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505138
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-Butyl-benzyl)-N-(3-dimethylsulfamoyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505141

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505128) is N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is CN(C)S(=O)(=O)c1cccc(N(Cc2ccc(Cl)cc2Cl)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is JIXRDLDRVQRVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O4S/c1-27(2)33(31,32)18-6-3-5-17(12-18)28(14-15-7-8-16(23)11-19(15)24)21(30)13-20(29)22-25-9-4-10-26-22/h3-12H,13-14H2,1-2H3.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 507.40 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).