N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide

C23H21N5O4S — CID 505136

IUPACN-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCN(C)S(=O)(=O)c1cccc(N(Cc2cccc(C#N)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21N5O4S/c1-27(2)33(31,32)20-9-4-8-19(13-20)28(16-18-7-3-6-17(12-18)15-24)22(30)14-21(29)23-25-10-5-11-26-23/h3-13H,14,16H2,1-2H3
InChIKeyYGOTXJIZJFHSEE-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.40
Rot. Bonds8

About N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide

N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505136) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505136
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC NameN-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCN(C)S(=O)(=O)c1cccc(N(Cc2cccc(C#N)c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21N5O4S/c1-27(2)33(31,32)20-9-4-8-19(13-20)28(16-18-7-3-6-17(12-18)15-24)22(30)14-21(29)23-25-10-5-11-26-23/h3-13H,14,16H2,1-2H3
InChIKeyYGOTXJIZJFHSEE-UHFFFAOYSA-N
XLogP2.40
TPSA124.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-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-(4-Dimethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 504977
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505033
N-[3-(dimethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-4-ylpropanamide
CID 505048
N-(3-Diethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505049
N-(3-Dimethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 504976
N-(3-morpholinosulfonylphenyl)-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505030
N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 505031
N-[3-[benzyl(methyl)sulfamoyl]phenyl]-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505034
N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(2-naphthylmethyl)-3-oxo-propanamide
CID 505036
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(2-naphthylmethyl)-3-oxo-propanamide
CID 505038
N-(3-Isopropylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505040
3-(5-benzylpyrimidin-2-yl)-N-[3-(dimethylsulfamoyl)phenyl]-N-(2-naphthylmethyl)-3-oxo-propanamide
CID 505046

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505136) is N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is CN(C)S(=O)(=O)c1cccc(N(Cc2cccc(C#N)c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is YGOTXJIZJFHSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-27(2)33(31,32)20-9-4-8-19(13-20)28(16-18-7-3-6-17(12-18)15-24)22(30)14-21(29)23-25-10-5-11-26-23/h3-13H,14,16H2,1-2H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 463.52 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).