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

C27H26N4O4S — CID 505078

IUPACN-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCCN(C)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C27H26N4O4S/c1-3-30(2)36(34,35)24-11-6-10-23(17-24)31(26(33)18-25(32)27-28-14-7-15-29-27)19-20-12-13-21-8-4-5-9-22(21)16-20/h4-17H,3,18-19H2,1-2H3
InChIKeyJSPDHFMSRYLOBE-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.08
Rot. Bonds9

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

N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505078) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound NameN-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
PubChem CID505078
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
SMILESCCN(C)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1
InChIInChI=1S/C27H26N4O4S/c1-3-30(2)36(34,35)24-11-6-10-23(17-24)31(26(33)18-25(32)27-28-14-7-15-29-27)19-20-12-13-21-8-4-5-9-22(21)16-20/h4-17H,3,18-19H2,1-2H3
InChIKeyJSPDHFMSRYLOBE-UHFFFAOYSA-N
XLogP4.08
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.08
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-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The IUPAC name of N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505078) is N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.
What is the SMILES notation for N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The canonical SMILES for N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is CCN(C)S(=O)(=O)c1cccc(N(Cc2ccc3ccccc3c2)C(=O)CC(=O)c2ncccn2)c1.
What is the InChIKey of N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
The InChIKey is JSPDHFMSRYLOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-3-30(2)36(34,35)24-11-6-10-23(17-24)31(26(33)18-25(32)27-28-14-7-15-29-27)19-20-12-13-21-8-4-5-9-22(21)16-20/h4-17H,3,18-19H2,1-2H3.
What are the key properties of N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?
N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 502.60 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[ethyl(methyl)sulfamoyl]phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).