N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

C28H28N4O4S — CID 505079

IUPACN-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCCCN(C)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H28N4O4S/c1-3-16-31(2)37(35,36)25-11-6-10-24(18-25)32(27(34)19-26(33)28-29-14-7-15-30-28)20-21-12-13-22-8-4-5-9-23(22)17-21/h4-15,17-18H,3,16,19-20H2,1-2H3
InChIKeyJNSRYWRNNLSEGT-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.47
Rot. Bonds10

About N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505079) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505079
Molecular FormulaC28H28N4O4S
Molecular Weight516.62 g/mol
Exact Mass516.18
IUPAC NameN-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCCCN(C)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C28H28N4O4S/c1-3-16-31(2)37(35,36)25-11-6-10-24(18-25)32(27(34)19-26(33)28-29-14-7-15-30-28)20-21-12-13-22-8-4-5-9-23(22)17-21/h4-15,17-18H,3,16,19-20H2,1-2H3
InChIKeyJNSRYWRNNLSEGT-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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Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505079) is N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is CCCN(C)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is JNSRYWRNNLSEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-3-16-31(2)37(35,36)25-11-6-10-24(18-25)32(27(34)19-26(33)28-29-14-7-15-30-28)20-21-12-13-22-8-4-5-9-23(22)17-21/h4-15,17-18H,3,16,19-20H2,1-2H3.
What are the key properties of N-[3-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[3-[methyl(propyl)sulfamoyl]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-[methyl(propyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).