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

C23H21N5O4S — CID 505132

IUPACN-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCN(C)S(=O)(=O)c1cccc(N(Cc2ccc(C#N)cc2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21N5O4S/c1-27(2)33(31,32)20-6-3-5-19(13-20)28(16-18-9-7-17(15-24)8-10-18)22(30)14-21(29)23-25-11-4-12-26-23/h3-13H,14,16H2,1-2H3
InChIKeyRYCYHSUYOVZJTB-UHFFFAOYSA-N
MW463.52 g/mol
LogP2.40
Rot. Bonds8

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

N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505132) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505132
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC NameN-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCN(C)S(=O)(=O)c1cccc(N(Cc2ccc(C#N)cc2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C23H21N5O4S/c1-27(2)33(31,32)20-6-3-5-19(13-20)28(16-18-9-7-17(15-24)8-10-18)22(30)14-21(29)23-25-11-4-12-26-23/h3-13H,14,16H2,1-2H3
InChIKeyRYCYHSUYOVZJTB-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'}

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Related Compounds

N-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide
CID 505068
N-[3-(dimethylsulfamoyl)phenyl]-3-(4-methylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
CID 505038
N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethylpyrimidin-2-yl)-N-(naphthalen-2-ylmethyl)-3-oxopropanamide
CID 505036
3-[(4-chlorophenyl)methyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]-N,N-dimethylbenzamide
CID 505205
N-(naphthalen-2-ylmethyl)-3-oxo-N-[4-(1-phenylpropan-2-ylsulfonyl)phenyl]-3-pyrimidin-2-ylpropanamide
CID 505081
N-(3-hydroxypropyl)-N-methyl-3-[naphthalen-2-ylmethyl-(3-oxo-3-pyrimidin-2-ylpropanoyl)amino]benzamide
CID 505092
N-(3-cyanophenyl)-N-[(4-iodophenyl)methyl]propanamide
CID 67494981
N-[(4-cyanophenyl)methyl]-N-pyridin-4-ylbenzenesulfonamide
CID 4825964
3-[[3-(4-methoxypyrimidin-2-yl)-3-oxopropanoyl]-(naphthalen-2-ylmethyl)amino]-N,N-dimethylbenzamide
CID 505119
3-[(3,4-dichlorophenyl)methyl-[3-(3-hydroxy-2-pyridinyl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
CID 505342
N-benzyl-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 18775229
3-cyano-N-(4-cyanophenyl)-N-methylbenzenesulfonamide
CID 62982247

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505132) is N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is CN(C)S(=O)(=O)c1cccc(N(Cc2ccc(C#N)cc2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is RYCYHSUYOVZJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4S/c1-27(2)33(31,32)20-6-3-5-19(13-20)28(16-18-9-7-17(15-24)8-10-18)22(30)14-21(29)23-25-11-4-12-26-23/h3-13H,14,16H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[(4-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-[(4-cyanophenyl)methyl]-N-[3-(dimethylsulfamoyl)phenyl]-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).