N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

C28H28N4O4S — CID 505049

IUPACN-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCCN(CC)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H28N4O4S/c1-3-31(4-2)37(35,36)25-12-7-11-24(18-25)32(27(34)19-26(33)28-29-15-8-16-30-28)20-21-13-14-22-9-5-6-10-23(22)17-21/h5-18H,3-4,19-20H2,1-2H3
InChIKeyPYTAFYGFHFUYJQ-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.47
Rot. Bonds10

About N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505049) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505049
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC NameN-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCCN(CC)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H28N4O4S/c1-3-31(4-2)37(35,36)25-12-7-11-24(18-25)32(27(34)19-26(33)28-29-15-8-16-30-28)20-21-13-14-22-9-5-6-10-23(22)17-21/h5-18H,3-4,19-20H2,1-2H3
InChIKeyPYTAFYGFHFUYJQ-UHFFFAOYSA-N
XLogP4.47
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.47
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-(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-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-naphthalen-1-ylacetamide
CID 2147405
N-(3-Dimethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 504976
N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 504994
N-benzyl-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 504998
N,N-dimethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505002
N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 505004
N-isopentyl-N-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-propanamide
CID 505005
2-fluoro-N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 505007
N,N-diethyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 505010

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505049) is N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is CCN(CC)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is PYTAFYGFHFUYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-3-31(4-2)37(35,36)25-12-7-11-24(18-25)32(27(34)19-26(33)28-29-15-8-16-30-28)20-21-13-14-22-9-5-6-10-23(22)17-21/h5-18H,3-4,19-20H2,1-2H3.
What are the key properties of N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 516.62 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).