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

C27H26N4O4S — CID 505040

IUPACN-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide
SMILESCC(C)NS(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C27H26N4O4S/c1-19(2)30-36(34,35)24-10-5-9-23(16-24)31(26(33)17-25(32)27-28-13-6-14-29-27)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19,30H,17-18H2,1-2H3
InChIKeyMSRPLRLVTWMZMH-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.12
Rot. Bonds9

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

N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide (PubChem CID 505040) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide
PubChem CID505040
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide
SMILESCC(C)NS(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C27H26N4O4S/c1-19(2)30-36(34,35)24-10-5-9-23(16-24)31(26(33)17-25(32)27-28-13-6-14-29-27)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19,30H,17-18H2,1-2H3
InChIKeyMSRPLRLVTWMZMH-UHFFFAOYSA-N
XLogP4.12
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
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-(3-Diethylsulfamoyl-phenyl)-N-naphthalen-2-ylmethyl-3-oxo-3-pyrimidin-2-yl-propionamide
CID 505049
(S)-N-(1-((5-(N-(tert-butyl)sulfamoyl)naphthalen-1-yl)amino)-1-oxo-3-phenylpropan-2-yl)pyrimidine-2-carboxamide
CID 142474763
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-naphthalen-1-ylacetamide
CID 2147405
N-isopropyl-3-[2-naphthylmethyl-(3-oxo-3-pyrimidin-2-yl-propanoyl)amino]benzamide
CID 504975
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-(2-naphthylmethyl)-3-oxo-3-pyrimidin-2-yl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 505004
2-fluoro-N-(2-naphthylmethyl)-3-oxo-N-phenyl-3-pyrimidin-2-yl-propanamide
CID 505007

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide (CID 505040) is N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide is CC(C)NS(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide?
The InChIKey is MSRPLRLVTWMZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-19(2)30-36(34,35)24-10-5-9-23(16-24)31(26(33)17-25(32)27-28-13-6-14-29-27)18-20-11-12-21-7-3-4-8-22(21)15-20/h3-16,19,30H,17-18H2,1-2H3.
What are the key properties of N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide?
N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide has a molecular weight of 502.60 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-2-ylmethyl)-3-oxo-N-[3-(propan-2-ylsulfamoyl)phenyl]-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).