N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide

C27H21Cl2N5O5S — CID 505139

IUPACN-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide
SMILESCC(C(=O)c1ncccn1)S(=O)(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C27H21Cl2N5O5S/c1-17(25(37)27-32-11-4-12-33-27)40(38,39)20-6-2-5-19(14-20)34(16-18-7-8-21(28)22(29)13-18)24(36)15-23(35)26-30-9-3-10-31-26/h2-14,17H,15-16H2,1H3
InChIKeyMELYRDLCSANXKL-UHFFFAOYSA-N
MW598.47 g/mol
LogP4.42
Rot. Bonds10

About N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide

N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide (PubChem CID 505139) has the molecular formula C27H21Cl2N5O5S and a molecular weight of 598.47 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide
PubChem CID505139
Molecular FormulaC27H21Cl2N5O5S
Molecular Weight598.47 g/mol
Exact Mass597.06
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide
SMILESCC(C(=O)c1ncccn1)S(=O)(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C27H21Cl2N5O5S/c1-17(25(37)27-32-11-4-12-33-27)40(38,39)20-6-2-5-19(14-20)34(16-18-7-8-21(28)22(29)13-18)24(36)15-23(35)26-30-9-3-10-31-26/h2-14,17H,15-16H2,1H3
InChIKeyMELYRDLCSANXKL-UHFFFAOYSA-N
XLogP4.42
TPSA140.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-Dichloro-benzyl)-N-(3-ethanesulfonyl-phenyl)-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505138
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
N-[(3,4-dichlorophenyl)methyl]-N-(3-methylsulfonylphenyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505151

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide (CID 505139) is N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide is CC(C(=O)c1ncccn1)S(=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]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide?
The InChIKey is MELYRDLCSANXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5O5S/c1-17(25(37)27-32-11-4-12-33-27)40(38,39)20-6-2-5-19(14-20)34(16-18-7-8-21(28)22(29)13-18)24(36)15-23(35)26-30-9-3-10-31-26/h2-14,17H,15-16H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide?
N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide has a molecular weight of 598.47 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-oxo-N-[3-(1-oxo-1-pyrimidin-2-ylpropan-2-yl)sulfonylphenyl]-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).